Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/626070/Gau-14360.inp" -scrdir="/scratch/webmo-13362/626070/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 14361. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------------------- C6H4O4N2Cl(+1) ortho-nitration of para-chloronitrobenzene --------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 O 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 2 A10 1 D9 0 Cl 2 B12 3 A11 4 D10 0 H 1 B13 2 A12 3 D11 0 N 1 B14 2 A13 3 D12 0 O 15 B15 1 A14 2 D13 0 O 15 B16 1 A15 2 D14 0 Variables: B1 1.60049 B2 1.54351 B3 1.34233 B4 1.34535 B5 1.51642 B6 1.10281 B7 1.49007 B8 1.22169 B9 1.22162 B10 1.10295 B11 1.10305 B12 1.76248 B13 1.11569 B14 1.51761 B15 1.22312 B16 1.2189 A1 115.88676 A2 120.52613 A3 123.2591 A4 109.73478 A5 114.22404 A6 118.48721 A7 116.39077 A8 116.11135 A9 120.29832 A10 118.91225 A11 120.81816 A12 107.93692 A13 110.92758 A14 118.54708 A15 110.36845 D1 -16.42737 D2 8.22114 D3 15.40895 D4 172.56739 D5 -179.76497 D6 162.66409 D7 -19.39753 D8 179.90931 D9 171.15463 D10 146.16524 D11 133.15698 D12 -107.6435 D13 -175.65677 D14 4.77995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6005 estimate D2E/DX2 ! ! R2 R(1,6) 1.5164 estimate D2E/DX2 ! ! R3 R(1,14) 1.1157 estimate D2E/DX2 ! ! R4 R(1,15) 1.5176 estimate D2E/DX2 ! ! R5 R(2,3) 1.5435 estimate D2E/DX2 ! ! R6 R(2,13) 1.7625 estimate D2E/DX2 ! ! R7 R(3,4) 1.3423 estimate D2E/DX2 ! ! R8 R(3,12) 1.1031 estimate D2E/DX2 ! ! R9 R(4,5) 1.3453 estimate D2E/DX2 ! ! R10 R(4,11) 1.1029 estimate D2E/DX2 ! ! R11 R(5,6) 1.3462 estimate D2E/DX2 ! ! R12 R(5,8) 1.4901 estimate D2E/DX2 ! ! R13 R(6,7) 1.1028 estimate D2E/DX2 ! ! R14 R(8,9) 1.2217 estimate D2E/DX2 ! ! R15 R(8,10) 1.2216 estimate D2E/DX2 ! ! R16 R(15,16) 1.2231 estimate D2E/DX2 ! ! R17 R(15,17) 1.2189 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.7348 estimate D2E/DX2 ! ! A2 A(2,1,14) 107.9369 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.9276 estimate D2E/DX2 ! ! A4 A(6,1,14) 108.2369 estimate D2E/DX2 ! ! A5 A(6,1,15) 111.0324 estimate D2E/DX2 ! ! A6 A(14,1,15) 108.8759 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.8868 estimate D2E/DX2 ! ! A8 A(1,2,13) 120.9017 estimate D2E/DX2 ! ! A9 A(3,2,13) 120.8182 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.5261 estimate D2E/DX2 ! ! A11 A(2,3,12) 118.9122 estimate D2E/DX2 ! ! A12 A(4,3,12) 120.1239 estimate D2E/DX2 ! ! A13 A(3,4,5) 123.2591 estimate D2E/DX2 ! ! A14 A(3,4,11) 116.4413 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.2983 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.8698 estimate D2E/DX2 ! ! A17 A(4,5,8) 118.6424 estimate D2E/DX2 ! ! A18 A(6,5,8) 118.4872 estimate D2E/DX2 ! ! A19 A(1,6,5) 125.5988 estimate D2E/DX2 ! ! A20 A(1,6,7) 114.224 estimate D2E/DX2 ! ! A21 A(5,6,7) 120.1648 estimate D2E/DX2 ! ! A22 A(5,8,9) 116.3908 estimate D2E/DX2 ! ! A23 A(5,8,10) 116.1113 estimate D2E/DX2 ! ! A24 A(9,8,10) 127.4603 estimate D2E/DX2 ! ! A25 A(1,15,16) 118.5471 estimate D2E/DX2 ! ! A26 A(1,15,17) 110.3684 estimate D2E/DX2 ! ! A27 A(16,15,17) 131.0827 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 15.4089 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -147.168 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 133.157 estimate D2E/DX2 ! ! D4 D(14,1,2,13) -29.42 estimate D2E/DX2 ! ! D5 D(15,1,2,3) -107.6435 estimate D2E/DX2 ! ! D6 D(15,1,2,13) 89.7795 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -8.7179 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 172.5674 estimate D2E/DX2 ! ! D9 D(14,1,6,5) -126.2789 estimate D2E/DX2 ! ! D10 D(14,1,6,7) 55.0064 estimate D2E/DX2 ! ! D11 D(15,1,6,5) 114.2727 estimate D2E/DX2 ! ! D12 D(15,1,6,7) -64.442 estimate D2E/DX2 ! ! D13 D(2,1,15,16) -175.6568 estimate D2E/DX2 ! ! D14 D(2,1,15,17) 4.78 estimate D2E/DX2 ! ! D15 D(6,1,15,16) 62.0425 estimate D2E/DX2 ! ! D16 D(6,1,15,17) -117.5207 estimate D2E/DX2 ! ! D17 D(14,1,15,16) -57.0229 estimate D2E/DX2 ! ! D18 D(14,1,15,17) 123.4138 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -16.4274 estimate D2E/DX2 ! ! D20 D(1,2,3,12) 171.1546 estimate D2E/DX2 ! ! D21 D(13,2,3,4) 146.1652 estimate D2E/DX2 ! ! D22 D(13,2,3,12) -26.2528 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 8.2211 estimate D2E/DX2 ! ! D24 D(2,3,4,11) -171.3601 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -179.4527 estimate D2E/DX2 ! ! D26 D(12,3,4,11) 0.966 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 0.3436 estimate D2E/DX2 ! ! D28 D(3,4,5,8) -179.3671 estimate D2E/DX2 ! ! D29 D(11,4,5,6) 179.9093 estimate D2E/DX2 ! ! D30 D(11,4,5,8) 0.1986 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.5239 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 179.1683 estimate D2E/DX2 ! ! D33 D(8,5,6,1) -179.765 estimate D2E/DX2 ! ! D34 D(8,5,6,7) -1.1207 estimate D2E/DX2 ! ! D35 D(4,5,8,9) -17.6124 estimate D2E/DX2 ! ! D36 D(4,5,8,10) 160.326 estimate D2E/DX2 ! ! D37 D(6,5,8,9) 162.6641 estimate D2E/DX2 ! ! D38 D(6,5,8,10) -19.3975 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.600491 3 6 0 1.388630 0.000000 2.274378 4 6 0 2.486248 -0.326996 1.574258 5 6 0 2.483397 -0.512368 0.241743 6 6 0 1.376048 -0.379258 -0.512045 7 1 0 1.427447 -0.528373 -1.603513 8 7 0 3.759485 -0.887570 -0.429923 9 8 0 4.785602 -0.683600 0.200948 10 8 0 3.655491 -1.400398 -1.533800 11 1 0 3.418483 -0.448688 2.150992 12 1 0 1.451863 0.148474 3.365560 13 17 0 -1.442915 -0.452820 2.505644 14 1 0 -0.726040 -0.774318 -0.343598 15 7 0 -0.429634 1.350820 -0.542072 16 8 0 -0.556663 1.481758 -1.751514 17 8 0 -0.582276 2.144901 0.369988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.600491 0.000000 3 C 2.664787 1.543508 0.000000 4 C 2.960852 2.507796 1.342333 0.000000 5 C 2.547199 2.876800 2.364876 1.345350 0.000000 6 C 1.516421 2.549540 2.812143 2.363882 1.346157 7 H 2.210891 3.547172 3.913914 3.355569 2.126090 8 N 3.886688 4.363954 3.704318 2.439696 1.490071 9 O 4.838354 5.032695 4.038048 2.701884 2.308924 10 O 4.204316 5.014730 4.647794 3.489892 2.305419 11 H 4.063756 3.491475 2.082509 1.102947 2.126892 12 H 3.668371 2.290288 1.103051 2.122448 3.355444 13 Cl 2.926654 1.762484 2.876835 4.040004 4.532629 14 H 1.115689 2.214991 3.453288 3.767899 3.272877 15 N 1.517611 2.569023 3.614303 3.974454 3.545644 16 O 2.360780 3.706942 4.710369 4.857125 4.146274 17 O 2.253117 2.540430 3.480197 4.120241 4.059049 6 7 8 9 10 6 C 0.000000 7 H 1.102806 0.000000 8 N 2.438422 2.635288 0.000000 9 O 3.496576 3.815413 1.221686 0.000000 10 O 2.698624 2.393631 1.221619 2.190959 0.000000 11 H 3.356803 4.250516 2.640080 2.393088 3.813085 12 H 3.914086 5.015018 4.561161 4.671288 5.590949 13 Cl 4.130183 5.012969 5.989285 6.645247 6.573337 14 H 2.145511 2.507066 4.487785 5.539219 4.583270 15 N 2.500911 2.847240 4.750967 5.647090 5.024040 16 O 2.955510 2.828290 5.097986 6.086105 5.108470 17 O 3.314271 3.883309 5.355990 6.069852 5.843990 11 12 13 14 15 11 H 0.000000 12 H 2.387335 0.000000 13 Cl 4.874319 3.079083 0.000000 14 H 4.848307 4.399166 2.955580 0.000000 15 N 5.029794 4.500584 3.683534 2.154869 0.000000 16 O 5.895589 5.656525 4.759352 2.664732 1.223124 17 O 5.089671 4.134839 3.471294 3.008606 1.218900 16 17 16 O 0.000000 17 O 2.222878 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825867 0.629718 -0.518376 2 6 0 -1.325367 -0.798880 0.002377 3 6 0 -0.263613 -1.666918 0.710617 4 6 0 1.042729 -1.386064 0.582359 5 6 0 1.502672 -0.271739 -0.014884 6 6 0 0.689999 0.667935 -0.533261 7 1 0 1.115278 1.571481 -1.001153 8 7 0 2.975764 -0.070203 -0.113343 9 8 0 3.667487 -0.747055 0.632248 10 8 0 3.354171 0.725866 -0.959177 11 1 0 1.747367 -2.129430 0.991485 12 1 0 -0.583631 -2.592472 1.218219 13 17 0 -2.815607 -1.514601 -0.608590 14 1 0 -1.188709 0.759879 -1.565355 15 7 0 -1.390480 1.747107 0.339409 16 8 0 -1.162368 2.904452 0.016070 17 8 0 -2.014953 1.286250 1.279283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0618053 0.4694740 0.3653130 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 867.3249533284 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 7.10D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.03504709 A.U. after 20 cycles NFock= 20 Conv=0.38D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.79908 -19.39610 -19.39088 -19.35566 -19.35248 Alpha occ. eigenvalues -- -14.78436 -14.74640 -10.56223 -10.50004 -10.46158 Alpha occ. eigenvalues -- -10.46020 -10.45195 -10.44994 -9.71271 -7.47724 Alpha occ. eigenvalues -- -7.46825 -7.46519 -1.43324 -1.40077 -1.27103 Alpha occ. eigenvalues -- -1.23120 -1.12542 -1.08938 -1.03558 -0.99416 Alpha occ. eigenvalues -- -0.91024 -0.88443 -0.83582 -0.80492 -0.75498 Alpha occ. eigenvalues -- -0.75034 -0.74011 -0.71880 -0.70664 -0.70383 Alpha occ. eigenvalues -- -0.69550 -0.67192 -0.66535 -0.65933 -0.62243 Alpha occ. eigenvalues -- -0.60710 -0.58442 -0.57035 -0.53685 -0.51270 Alpha occ. eigenvalues -- -0.50612 -0.50074 -0.47815 -0.47642 -0.47189 Alpha occ. eigenvalues -- -0.45930 Alpha virt. eigenvalues -- -0.36691 -0.27762 -0.26198 -0.22852 -0.20104 Alpha virt. eigenvalues -- -0.12394 -0.10943 -0.08686 -0.07719 -0.04411 Alpha virt. eigenvalues -- -0.03770 -0.02211 0.00123 0.02364 0.04370 Alpha virt. eigenvalues -- 0.06914 0.09506 0.10772 0.15962 0.18741 Alpha virt. eigenvalues -- 0.20052 0.20778 0.23068 0.23755 0.24311 Alpha virt. eigenvalues -- 0.27317 0.28260 0.29878 0.33186 0.33770 Alpha virt. eigenvalues -- 0.35422 0.36260 0.37206 0.37968 0.40634 Alpha virt. eigenvalues -- 0.41556 0.43360 0.46206 0.46974 0.48948 Alpha virt. eigenvalues -- 0.52448 0.53076 0.55419 0.56558 0.59791 Alpha virt. eigenvalues -- 0.60206 0.61165 0.62102 0.62928 0.63213 Alpha virt. eigenvalues -- 0.64315 0.65018 0.66110 0.67599 0.67847 Alpha virt. eigenvalues -- 0.69204 0.72741 0.74481 0.75607 0.76860 Alpha virt. eigenvalues -- 0.78598 0.81682 0.81814 0.83022 0.84309 Alpha virt. eigenvalues -- 0.85264 0.87158 0.87445 0.89701 0.92508 Alpha virt. eigenvalues -- 0.94004 0.98007 1.00254 1.01524 1.03861 Alpha virt. eigenvalues -- 1.05828 1.09187 1.15417 1.19459 1.20366 Alpha virt. eigenvalues -- 1.21144 1.22414 1.25082 1.27214 1.28600 Alpha virt. eigenvalues -- 1.34164 1.36271 1.40341 1.43513 1.44280 Alpha virt. eigenvalues -- 1.46904 1.49108 1.49962 1.52940 1.55400 Alpha virt. eigenvalues -- 1.57632 1.60870 1.61904 1.63535 1.64864 Alpha virt. eigenvalues -- 1.67252 1.69515 1.70854 1.73011 1.75531 Alpha virt. eigenvalues -- 1.75940 1.77706 1.79626 1.80915 1.84915 Alpha virt. eigenvalues -- 1.86958 1.87694 1.92857 1.93097 1.94469 Alpha virt. eigenvalues -- 1.96178 1.99200 2.04101 2.04839 2.12641 Alpha virt. eigenvalues -- 2.17348 2.23231 2.25927 2.27091 2.29819 Alpha virt. eigenvalues -- 2.31624 2.36504 2.37053 2.44293 2.47955 Alpha virt. eigenvalues -- 2.51371 2.53635 2.55365 2.58703 2.67135 Alpha virt. eigenvalues -- 2.68632 2.69901 2.71203 2.73598 2.84914 Alpha virt. eigenvalues -- 2.86508 2.98142 3.09358 3.47013 3.56048 Alpha virt. eigenvalues -- 3.64742 3.66893 3.71668 3.77525 3.79992 Alpha virt. eigenvalues -- 3.92506 3.97576 4.05954 4.17385 4.25089 Alpha virt. eigenvalues -- 4.43669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483208 0.239580 -0.036100 -0.019695 -0.020204 0.262723 2 C 0.239580 5.192581 0.396104 -0.012619 -0.026754 -0.035578 3 C -0.036100 0.396104 5.035423 0.484769 -0.027126 -0.027657 4 C -0.019695 -0.012619 0.484769 4.992825 0.424062 -0.093740 5 C -0.020204 -0.026754 -0.027126 0.424062 4.891775 0.504367 6 C 0.262723 -0.035578 -0.027657 -0.093740 0.504367 5.241638 7 H -0.033919 0.003008 -0.000158 0.006355 -0.013591 0.333551 8 N 0.003440 -0.000176 0.005014 -0.040714 0.151245 -0.040104 9 O -0.000058 -0.000007 0.001306 0.009040 -0.105433 0.007377 10 O 0.000662 -0.000010 -0.000062 0.007282 -0.104948 0.006664 11 H -0.000171 0.003720 -0.033084 0.341005 -0.027283 0.006748 12 H 0.002141 -0.033561 0.366658 -0.023673 0.003162 0.000099 13 Cl -0.047879 0.306189 -0.049441 0.000620 0.000420 0.002621 14 H 0.350472 -0.028049 0.002040 -0.000295 -0.000094 -0.026414 15 N 0.182152 -0.021996 0.000619 -0.000686 0.001481 -0.032810 16 O -0.105453 0.003745 -0.000054 0.000027 0.000781 0.005229 17 O -0.118427 0.013194 -0.001645 -0.000216 0.000509 0.000683 7 8 9 10 11 12 1 C -0.033919 0.003440 -0.000058 0.000662 -0.000171 0.002141 2 C 0.003008 -0.000176 -0.000007 -0.000010 0.003720 -0.033561 3 C -0.000158 0.005014 0.001306 -0.000062 -0.033084 0.366658 4 C 0.006355 -0.040714 0.009040 0.007282 0.341005 -0.023673 5 C -0.013591 0.151245 -0.105433 -0.104948 -0.027283 0.003162 6 C 0.333551 -0.040104 0.007377 0.006664 0.006748 0.000099 7 H 0.410384 -0.010402 0.000208 0.017899 -0.000093 0.000006 8 N -0.010402 5.961692 0.286726 0.288540 -0.010604 -0.000043 9 O 0.000208 0.286726 8.206083 -0.095213 0.017776 0.000005 10 O 0.017899 0.288540 -0.095213 8.209581 0.000226 0.000001 11 H -0.000093 -0.010604 0.017776 0.000226 0.424141 -0.004849 12 H 0.000006 -0.000043 0.000005 0.000001 -0.004849 0.436816 13 Cl -0.000065 0.000002 0.000000 -0.000000 -0.000077 0.000724 14 H -0.002131 -0.000023 0.000000 0.000012 0.000008 -0.000048 15 N -0.001759 -0.000005 0.000000 -0.000000 -0.000001 -0.000022 16 O 0.005071 -0.000004 -0.000000 0.000000 0.000000 0.000000 17 O 0.000081 0.000000 -0.000000 -0.000000 -0.000001 -0.000014 13 14 15 16 17 1 C -0.047879 0.350472 0.182152 -0.105453 -0.118427 2 C 0.306189 -0.028049 -0.021996 0.003745 0.013194 3 C -0.049441 0.002040 0.000619 -0.000054 -0.001645 4 C 0.000620 -0.000295 -0.000686 0.000027 -0.000216 5 C 0.000420 -0.000094 0.001481 0.000781 0.000509 6 C 0.002621 -0.026414 -0.032810 0.005229 0.000683 7 H -0.000065 -0.002131 -0.001759 0.005071 0.000081 8 N 0.000002 -0.000023 -0.000005 -0.000004 0.000000 9 O 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 O -0.000000 0.000012 -0.000000 0.000000 -0.000000 11 H -0.000077 0.000008 -0.000001 0.000000 -0.000001 12 H 0.000724 -0.000048 -0.000022 0.000000 -0.000014 13 Cl 16.496459 0.001961 0.000755 -0.000057 0.000183 14 H 0.001961 0.421930 -0.018509 0.000248 0.001821 15 N 0.000755 -0.018509 5.794209 0.277277 0.295592 16 O -0.000057 0.000248 0.277277 8.164682 -0.076323 17 O 0.000183 0.001821 0.295592 -0.076323 8.184860 Mulliken charges: 1 1 C -0.142472 2 C 0.000629 3 C -0.116607 4 C -0.074344 5 C 0.347633 6 C -0.115397 7 H 0.285556 8 N 0.405416 9 O -0.327810 10 O -0.330634 11 H 0.282539 12 H 0.252601 13 Cl 0.287585 14 H 0.297069 15 N 0.523703 16 O -0.275170 17 O -0.300297 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.154596 2 C 0.000629 3 C 0.135994 4 C 0.208195 5 C 0.347633 6 C 0.170158 8 N 0.405416 9 O -0.327810 10 O -0.330634 13 Cl 0.287585 15 N 0.523703 16 O -0.275170 17 O -0.300297 Electronic spatial extent (au): = 2805.1038 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4996 Y= -4.0614 Z= -1.3422 Tot= 5.5266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.1448 YY= -65.2976 ZZ= -72.5625 XY= 3.6460 XZ= 6.0642 YZ= -4.1583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4765 YY= 4.3707 ZZ= -2.8942 XY= 3.6460 XZ= 6.0642 YZ= -4.1583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -65.9407 YYY= -21.3422 ZZZ= -3.9456 XYY= -1.3901 XXY= -17.3185 XXZ= -10.9711 XZZ= -3.1625 YZZ= -0.9146 YYZ= 5.6937 XYZ= 1.8837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2164.6232 YYYY= -880.3753 ZZZZ= -244.8181 XXXY= 49.0313 XXXZ= 38.8958 YYYX= 16.5523 YYYZ= -20.9513 ZZZX= 8.3454 ZZZY= -3.4063 XXYY= -464.8579 XXZZ= -396.1754 YYZZ= -176.3108 XXYZ= 21.8993 YYXZ= 12.4578 ZZXY= 2.7676 N-N= 8.673249533284D+02 E-N=-4.306388055491D+03 KE= 1.093717612650D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013963375 -0.043333287 0.041732889 2 6 0.045142799 -0.017282744 0.014489648 3 6 -0.107008062 0.010740611 0.014693197 4 6 0.035714460 0.009130433 0.059690734 5 6 -0.001785092 -0.012354102 -0.067603544 6 6 -0.014315430 0.004808768 -0.032135105 7 1 0.002427801 0.003666976 0.009035372 8 7 0.000869632 -0.008567540 -0.004135123 9 8 -0.000948459 0.002290920 0.002565982 10 8 0.000347136 0.003115250 -0.001806850 11 1 -0.005112271 0.001881231 -0.008821441 12 1 -0.006249823 -0.004095044 -0.011576520 13 17 0.037618662 0.021768028 -0.024750040 14 1 0.005312358 0.010378938 0.001095873 15 7 -0.001835398 0.000459808 -0.012497065 16 8 0.002291036 -0.001375486 0.024303072 17 8 -0.006432723 0.018767237 -0.004281076 ------------------------------------------------------------------- Cartesian Forces: Max 0.107008062 RMS 0.025581506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080982955 RMS 0.016715567 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00312 0.00500 0.00511 Eigenvalues --- 0.00691 0.01461 0.01514 0.01588 0.02189 Eigenvalues --- 0.02724 0.02831 0.05185 0.05884 0.06530 Eigenvalues --- 0.15299 0.15871 0.15999 0.16000 0.19709 Eigenvalues --- 0.22304 0.23578 0.23659 0.23864 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.27818 Eigenvalues --- 0.29310 0.30098 0.30598 0.32005 0.33347 Eigenvalues --- 0.33358 0.33374 0.33442 0.52911 0.53454 Eigenvalues --- 0.56218 0.94012 0.94640 0.94669 0.95872 RFO step: Lambda=-6.11145988D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.05580315 RMS(Int)= 0.00156483 Iteration 2 RMS(Cart)= 0.00181395 RMS(Int)= 0.00049998 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00049997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02449 -0.03006 0.00000 -0.08808 -0.08730 2.93720 R2 2.86562 -0.00918 0.00000 -0.02494 -0.02434 2.84128 R3 2.10835 -0.01100 0.00000 -0.02207 -0.02207 2.08628 R4 2.86787 0.01489 0.00000 0.03103 0.03103 2.89890 R5 2.91681 -0.08098 0.00000 -0.18291 -0.18283 2.73398 R6 3.33061 -0.04910 0.00000 -0.10602 -0.10602 3.22460 R7 2.53664 0.03963 0.00000 0.05257 0.05190 2.58854 R8 2.08446 -0.01236 0.00000 -0.02396 -0.02396 2.06050 R9 2.54234 0.07506 0.00000 0.09806 0.09728 2.63962 R10 2.08427 -0.00914 0.00000 -0.01771 -0.01771 2.06656 R11 2.54387 -0.00141 0.00000 0.00009 -0.00007 2.54379 R12 2.81583 0.00255 0.00000 0.00493 0.00493 2.82075 R13 2.08400 -0.00933 0.00000 -0.01806 -0.01806 2.06594 R14 2.30865 0.00091 0.00000 0.00069 0.00069 2.30934 R15 2.30853 0.00030 0.00000 0.00022 0.00022 2.30875 R16 2.31137 -0.02442 0.00000 -0.01865 -0.01865 2.29272 R17 2.30339 0.00983 0.00000 0.00737 0.00737 2.31076 A1 1.91523 0.02062 0.00000 0.04840 0.04940 1.96464 A2 1.88385 -0.00053 0.00000 0.00741 0.00606 1.88991 A3 1.93605 -0.01150 0.00000 -0.02631 -0.02626 1.90979 A4 1.88909 -0.00321 0.00000 0.00787 0.00699 1.89608 A5 1.93788 -0.00688 0.00000 -0.02165 -0.02206 1.91583 A6 1.90024 0.00168 0.00000 -0.01467 -0.01448 1.88577 A7 2.02261 0.02663 0.00000 0.05370 0.05413 2.07673 A8 2.11013 -0.01409 0.00000 -0.01991 -0.02151 2.08862 A9 2.10867 -0.00985 0.00000 -0.01281 -0.01447 2.09420 A10 2.10358 -0.00880 0.00000 -0.02142 -0.02191 2.08167 A11 2.07541 -0.00108 0.00000 -0.00768 -0.00754 2.06787 A12 2.09656 0.01025 0.00000 0.03117 0.03136 2.12791 A13 2.15128 -0.00872 0.00000 -0.00482 -0.00602 2.14526 A14 2.03228 0.00906 0.00000 0.01863 0.01923 2.05151 A15 2.09960 -0.00033 0.00000 -0.01381 -0.01321 2.08639 A16 2.14448 -0.01034 0.00000 -0.01335 -0.01406 2.13043 A17 2.07070 0.00620 0.00000 0.00921 0.00954 2.08024 A18 2.06799 0.00415 0.00000 0.00418 0.00452 2.07251 A19 2.19211 -0.01802 0.00000 -0.05670 -0.05602 2.13609 A20 1.99359 0.01139 0.00000 0.03656 0.03622 2.02980 A21 2.09727 0.00664 0.00000 0.02001 0.01965 2.11692 A22 2.03140 -0.00518 0.00000 -0.01222 -0.01272 2.01868 A23 2.02653 0.00293 0.00000 0.00772 0.00722 2.03375 A24 2.22460 0.00242 0.00000 0.00648 0.00598 2.23058 A25 2.06904 -0.01167 0.00000 -0.02867 -0.02867 2.04036 A26 1.92629 0.02627 0.00000 0.06459 0.06459 1.99088 A27 2.28782 -0.01460 0.00000 -0.03588 -0.03588 2.25194 D1 0.26894 0.00067 0.00000 -0.00795 -0.00881 0.26012 D2 -2.56857 -0.00745 0.00000 -0.08049 -0.08111 -2.64967 D3 2.32403 0.00795 0.00000 0.03258 0.03255 2.35657 D4 -0.51348 -0.00017 0.00000 -0.03996 -0.03975 -0.55322 D5 -1.87873 0.00294 0.00000 0.00390 0.00368 -1.87505 D6 1.56695 -0.00517 0.00000 -0.06864 -0.06862 1.49833 D7 -0.15216 0.00656 0.00000 0.02149 0.02133 -0.13082 D8 3.01187 0.00599 0.00000 0.02779 0.02791 3.03978 D9 -2.20398 -0.00247 0.00000 -0.01899 -0.01972 -2.22370 D10 0.96004 -0.00304 0.00000 -0.01269 -0.01314 0.94690 D11 1.99443 0.00159 0.00000 0.00694 0.00652 2.00095 D12 -1.12473 0.00102 0.00000 0.01324 0.01310 -1.11163 D13 -3.06579 0.00665 0.00000 0.01444 0.01502 -3.05077 D14 0.08343 0.00614 0.00000 0.00819 0.00877 0.09220 D15 1.08285 -0.00689 0.00000 -0.01399 -0.01453 1.06831 D16 -2.05112 -0.00741 0.00000 -0.02024 -0.02078 -2.07190 D17 -0.99524 0.00017 0.00000 -0.00134 -0.00138 -0.99661 D18 2.15398 -0.00035 0.00000 -0.00758 -0.00762 2.14635 D19 -0.28671 0.00363 0.00000 0.02091 0.02051 -0.26620 D20 2.98721 -0.00031 0.00000 0.00065 0.00076 2.98797 D21 2.55106 0.01094 0.00000 0.09205 0.09178 2.64284 D22 -0.45820 0.00700 0.00000 0.07178 0.07202 -0.38618 D23 0.14349 -0.00258 0.00000 -0.01810 -0.01777 0.12571 D24 -2.99080 -0.00334 0.00000 -0.01909 -0.01877 -3.00957 D25 -3.13204 0.00052 0.00000 -0.00060 -0.00043 -3.13248 D26 0.01686 -0.00024 0.00000 -0.00159 -0.00143 0.01543 D27 0.00600 -0.00060 0.00000 0.00868 0.00902 0.01501 D28 -3.13055 -0.00106 0.00000 -0.00138 -0.00124 -3.13179 D29 3.14001 0.00022 0.00000 0.00984 0.01017 -3.13301 D30 0.00347 -0.00023 0.00000 -0.00022 -0.00009 0.00338 D31 0.00914 -0.00173 0.00000 -0.01199 -0.01206 -0.00291 D32 3.12708 -0.00110 0.00000 -0.01853 -0.01883 3.10825 D33 -3.13749 -0.00127 0.00000 -0.00194 -0.00183 -3.13932 D34 -0.01956 -0.00064 0.00000 -0.00847 -0.00860 -0.02816 D35 -0.30739 -0.00082 0.00000 -0.00694 -0.00678 -0.31418 D36 2.79822 0.00388 0.00000 0.04737 0.04752 2.84573 D37 2.83902 -0.00121 0.00000 -0.01649 -0.01664 2.82238 D38 -0.33855 0.00349 0.00000 0.03781 0.03766 -0.30089 Item Value Threshold Converged? Maximum Force 0.080983 0.000450 NO RMS Force 0.016716 0.000300 NO Maximum Displacement 0.231910 0.001800 NO RMS Displacement 0.056091 0.001200 NO Predicted change in Energy=-3.276251D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037528 -0.041395 0.036934 2 6 0 0.051766 -0.019862 1.591016 3 6 0 1.323646 -0.008489 2.280442 4 6 0 2.462310 -0.330770 1.590572 5 6 0 2.481091 -0.531858 0.208421 6 6 0 1.374422 -0.404701 -0.547323 7 1 0 1.409695 -0.534753 -1.632234 8 7 0 3.767411 -0.892852 -0.457276 9 8 0 4.779924 -0.659482 0.185970 10 8 0 3.686406 -1.365074 -1.581148 11 1 0 3.387685 -0.437076 2.163532 12 1 0 1.329142 0.153117 3.358758 13 17 0 -1.382968 -0.350627 2.453501 14 1 0 -0.706071 -0.788054 -0.292313 15 7 0 -0.402529 1.331113 -0.488252 16 8 0 -0.555070 1.437034 -1.687210 17 8 0 -0.549221 2.175293 0.384148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554297 0.000000 3 C 2.586216 1.446761 0.000000 4 C 2.894321 2.430511 1.369796 0.000000 5 C 2.498192 2.841713 2.430405 1.396829 0.000000 6 C 1.503540 2.543622 2.855839 2.399908 1.346118 7 H 2.216387 3.535312 3.948848 3.396481 2.129767 8 N 3.857622 4.331701 3.774810 2.492570 1.492678 9 O 4.784826 4.973806 4.093466 2.729889 2.302482 10 O 4.205309 5.008276 4.725975 3.553590 2.312918 11 H 3.987799 3.410308 2.111306 1.093574 2.157164 12 H 3.569400 2.187812 1.090372 2.155156 3.423566 13 Cl 2.820147 1.706384 2.733636 3.940964 4.472603 14 H 1.104012 2.170568 3.368462 3.713892 3.236413 15 N 1.534030 2.520888 3.527022 3.910328 3.503038 16 O 2.347253 3.638346 4.621837 4.793074 4.085122 17 O 2.319167 2.576126 3.445645 4.099405 4.067227 6 7 8 9 10 6 C 0.000000 7 H 1.093248 0.000000 8 N 2.443930 2.658493 0.000000 9 O 3.492860 3.831431 1.222052 0.000000 10 O 2.708575 2.423934 1.221738 2.194618 0.000000 11 H 3.376834 4.281334 2.687109 2.428691 3.869501 12 H 3.945970 5.038815 4.647722 4.757604 5.680164 13 Cl 4.075668 4.952384 5.940794 6.574064 6.557899 14 H 2.130831 2.517145 4.477748 5.508305 4.613881 15 N 2.484772 2.841533 4.726032 5.592393 5.018290 16 O 2.900736 2.784110 5.062109 6.030451 5.084602 17 O 3.350285 3.904805 5.362352 6.039454 5.859789 11 12 13 14 15 11 H 0.000000 12 H 2.452447 0.000000 13 Cl 4.780239 2.903237 0.000000 14 H 4.786773 4.284648 2.861647 0.000000 15 N 4.952189 4.380165 3.527524 2.149744 0.000000 16 O 5.821153 5.537191 4.585481 2.630505 1.213255 17 O 5.048754 4.057801 3.370108 3.043621 1.222800 16 17 16 O 0.000000 17 O 2.198996 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796169 0.579145 -0.542180 2 6 0 -1.286198 -0.809774 -0.045576 3 6 0 -0.351562 -1.681939 0.631846 4 6 0 0.990368 -1.420255 0.547673 5 6 0 1.502357 -0.262704 -0.043153 6 6 0 0.703201 0.689766 -0.559082 7 1 0 1.116519 1.605109 -0.990945 8 7 0 2.981131 -0.067842 -0.100979 9 8 0 3.636346 -0.758920 0.664863 10 8 0 3.390433 0.771897 -0.888351 11 1 0 1.677479 -2.163763 0.961169 12 1 0 -0.733887 -2.587263 1.104210 13 17 0 -2.782358 -1.422317 -0.591507 14 1 0 -1.172870 0.732683 -1.568516 15 7 0 -1.387451 1.677763 0.350384 16 8 0 -1.170326 2.826054 0.024390 17 8 0 -2.020815 1.255687 1.307433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1093542 0.4737915 0.3722184 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 874.6975597982 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 6.79D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999961 -0.008061 0.003293 0.001763 Ang= -1.02 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.06907415 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010063408 -0.026246495 0.031772817 2 6 0.026349053 -0.012786523 0.004648899 3 6 -0.053886038 0.004935205 -0.002703119 4 6 0.018618839 0.007498061 0.021141013 5 6 -0.000102639 -0.008195804 -0.020890493 6 6 -0.009359207 0.005026380 -0.015800246 7 1 0.001697129 0.001990736 0.003683624 8 7 0.000001356 0.000183409 -0.002412866 9 8 0.000151553 -0.000849389 0.002389395 10 8 -0.000656254 0.001484509 0.001694880 11 1 -0.000890400 0.000646153 -0.005475671 12 1 0.000758192 -0.004413837 -0.003181872 13 17 0.012640117 0.013008349 -0.010600694 14 1 0.000570984 0.006552236 -0.001872902 15 7 -0.007266791 0.013525032 -0.005810732 16 8 0.002021085 -0.003036637 0.007186350 17 8 -0.000710388 0.000678614 -0.003768383 ------------------------------------------------------------------- Cartesian Forces: Max 0.053886038 RMS 0.012732299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037687672 RMS 0.007073590 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.40D-02 DEPred=-3.28D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 5.0454D-01 1.0645D+00 Trust test= 1.04D+00 RLast= 3.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00285 0.00500 0.00513 Eigenvalues --- 0.00582 0.01407 0.01509 0.01595 0.02171 Eigenvalues --- 0.02720 0.02832 0.04955 0.06219 0.06311 Eigenvalues --- 0.15547 0.15955 0.16007 0.16057 0.19666 Eigenvalues --- 0.21266 0.22740 0.23820 0.24231 0.24775 Eigenvalues --- 0.25000 0.25000 0.25000 0.25460 0.27129 Eigenvalues --- 0.29445 0.30005 0.31065 0.32032 0.33342 Eigenvalues --- 0.33365 0.33370 0.33644 0.53074 0.53448 Eigenvalues --- 0.57149 0.93935 0.94641 0.94710 0.96366 RFO step: Lambda=-1.12137753D-02 EMin= 2.29983274D-03 Quartic linear search produced a step of 0.66464. Iteration 1 RMS(Cart)= 0.07159031 RMS(Int)= 0.02663087 Iteration 2 RMS(Cart)= 0.02877890 RMS(Int)= 0.00477849 Iteration 3 RMS(Cart)= 0.00113859 RMS(Int)= 0.00461118 Iteration 4 RMS(Cart)= 0.00000274 RMS(Int)= 0.00461118 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00461118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93720 -0.01761 -0.05802 -0.04337 -0.09877 2.83842 R2 2.84128 -0.00400 -0.01618 -0.00441 -0.01943 2.82185 R3 2.08628 -0.00426 -0.01467 -0.00094 -0.01561 2.07067 R4 2.89890 0.01252 0.02062 0.03584 0.05646 2.95536 R5 2.73398 -0.03769 -0.12151 -0.04234 -0.16245 2.57153 R6 3.22460 -0.01851 -0.07046 -0.00114 -0.07161 3.15299 R7 2.58854 0.01634 0.03449 0.00747 0.04067 2.62921 R8 2.06050 -0.00380 -0.01592 0.00357 -0.01235 2.04815 R9 2.63962 0.02219 0.06466 -0.01099 0.05101 2.69064 R10 2.06656 -0.00369 -0.01177 -0.00150 -0.01327 2.05329 R11 2.54379 0.00180 -0.00005 0.00731 0.00577 2.54956 R12 2.82075 -0.00138 0.00327 -0.01089 -0.00762 2.81314 R13 2.06594 -0.00384 -0.01200 -0.00190 -0.01390 2.05204 R14 2.30934 0.00122 0.00046 0.00154 0.00200 2.31134 R15 2.30875 -0.00209 0.00015 -0.00372 -0.00357 2.30518 R16 2.29272 -0.00762 -0.01240 0.00142 -0.01097 2.28174 R17 2.31076 -0.00213 0.00490 -0.00928 -0.00438 2.30638 A1 1.96464 0.00878 0.03283 0.00857 0.04438 2.00902 A2 1.88991 0.00018 0.00403 0.02506 0.02524 1.91515 A3 1.90979 -0.00239 -0.01745 0.01622 -0.00101 1.90878 A4 1.89608 0.00027 0.00465 0.02531 0.02553 1.92161 A5 1.91583 -0.00508 -0.01466 -0.02450 -0.04037 1.87545 A6 1.88577 -0.00207 -0.00962 -0.05279 -0.06147 1.82430 A7 2.07673 0.01111 0.03598 0.01378 0.04467 2.12141 A8 2.08862 -0.00885 -0.01430 -0.00365 -0.03291 2.05571 A9 2.09420 -0.00088 -0.00962 0.03600 0.01117 2.10537 A10 2.08167 -0.00159 -0.01456 0.01078 -0.00162 2.08005 A11 2.06787 0.00198 -0.00501 0.02760 0.02116 2.08903 A12 2.12791 -0.00021 0.02084 -0.03670 -0.01706 2.11086 A13 2.14526 -0.00574 -0.00400 -0.01403 -0.01989 2.12537 A14 2.05151 0.00703 0.01278 0.02877 0.04238 2.09389 A15 2.08639 -0.00129 -0.00878 -0.01485 -0.02274 2.06366 A16 2.13043 -0.00338 -0.00934 0.00565 -0.00594 2.12449 A17 2.08024 -0.00088 0.00634 -0.02126 -0.01393 2.06631 A18 2.07251 0.00426 0.00300 0.01555 0.01954 2.09205 A19 2.13609 -0.00842 -0.03724 -0.01328 -0.04895 2.08713 A20 2.02980 0.00572 0.02407 0.01196 0.03524 2.06504 A21 2.11692 0.00269 0.01306 0.00110 0.01328 2.13021 A22 2.01868 -0.00150 -0.00845 0.00525 -0.02159 1.99709 A23 2.03375 -0.00020 0.00480 -0.00579 -0.01936 2.01439 A24 2.23058 0.00172 0.00397 0.00741 -0.00820 2.22239 A25 2.04036 -0.00646 -0.01906 -0.01279 -0.03236 2.00800 A26 1.99088 0.00699 0.04293 -0.01835 0.02405 2.01493 A27 2.25194 -0.00053 -0.02385 0.03105 0.00668 2.25862 D1 0.26012 -0.00089 -0.00586 -0.03899 -0.04725 0.21287 D2 -2.64967 -0.00742 -0.05391 -0.26651 -0.31886 -2.96853 D3 2.35657 0.00503 0.02163 0.01481 0.03514 2.39171 D4 -0.55322 -0.00149 -0.02642 -0.21271 -0.23647 -0.78969 D5 -1.87505 0.00133 0.00245 -0.02509 -0.02485 -1.89991 D6 1.49833 -0.00520 -0.04560 -0.25261 -0.29646 1.20188 D7 -0.13082 0.00295 0.01418 0.01601 0.02976 -0.10107 D8 3.03978 0.00299 0.01855 0.02439 0.04293 3.08271 D9 -2.22370 -0.00297 -0.01311 -0.03779 -0.05282 -2.27653 D10 0.94690 -0.00294 -0.00874 -0.02941 -0.03965 0.90725 D11 2.00095 0.00227 0.00433 0.02512 0.02882 2.02977 D12 -1.11163 0.00231 0.00870 0.03350 0.04199 -1.06964 D13 -3.05077 0.00249 0.00998 -0.03336 -0.02153 -3.07230 D14 0.09220 0.00268 0.00583 0.02488 0.03254 0.12474 D15 1.06831 -0.00354 -0.00966 -0.03865 -0.04942 1.01889 D16 -2.07190 -0.00334 -0.01381 0.01959 0.00465 -2.06725 D17 -0.99661 0.00021 -0.00092 -0.02447 -0.02610 -1.02272 D18 2.14635 0.00040 -0.00507 0.03377 0.02797 2.17432 D19 -0.26620 0.00242 0.01363 0.05489 0.06781 -0.19839 D20 2.98797 0.00065 0.00050 0.04085 0.04089 3.02886 D21 2.64284 0.00790 0.06100 0.27777 0.34129 2.98414 D22 -0.38618 0.00612 0.04787 0.26374 0.31438 -0.07180 D23 0.12571 -0.00209 -0.01181 -0.04652 -0.05619 0.06952 D24 -3.00957 -0.00200 -0.01248 -0.02641 -0.03733 -3.04690 D25 -3.13248 -0.00012 -0.00029 -0.02755 -0.02636 3.12435 D26 0.01543 -0.00002 -0.00095 -0.00745 -0.00750 0.00793 D27 0.01501 0.00048 0.00599 0.01977 0.02606 0.04108 D28 -3.13179 -0.00020 -0.00082 0.00448 0.00334 -3.12845 D29 -3.13301 0.00041 0.00676 -0.00057 0.00774 -3.12527 D30 0.00338 -0.00026 -0.00006 -0.01586 -0.01499 -0.01161 D31 -0.00291 -0.00092 -0.00801 -0.00490 -0.01400 -0.01691 D32 3.10825 -0.00093 -0.01251 -0.01353 -0.02738 3.08087 D33 -3.13932 -0.00023 -0.00122 0.01043 0.00916 -3.13016 D34 -0.02816 -0.00024 -0.00572 0.00180 -0.00422 -0.03238 D35 -0.31418 0.00213 -0.00451 0.24262 0.23556 -0.07862 D36 2.84573 0.00104 0.03158 -0.12495 -0.08980 2.75593 D37 2.82238 0.00145 -0.01106 0.22782 0.21319 3.03558 D38 -0.30089 0.00037 0.02503 -0.13975 -0.11217 -0.41306 Item Value Threshold Converged? Maximum Force 0.037688 0.000450 NO RMS Force 0.007074 0.000300 NO Maximum Displacement 0.620520 0.001800 NO RMS Displacement 0.095256 0.001200 NO Predicted change in Energy=-1.849309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063096 -0.109377 0.082650 2 6 0 0.101269 -0.088984 1.584054 3 6 0 1.278665 -0.077286 2.266236 4 6 0 2.463170 -0.323541 1.579161 5 6 0 2.487042 -0.505223 0.167179 6 6 0 1.368801 -0.401307 -0.580480 7 1 0 1.389644 -0.483896 -1.663025 8 7 0 3.794412 -0.781600 -0.488924 9 8 0 4.757125 -0.740019 0.264368 10 8 0 3.728831 -1.331265 -1.575937 11 1 0 3.399802 -0.404835 2.123869 12 1 0 1.273895 0.043200 3.343342 13 17 0 -1.353579 -0.022262 2.398198 14 1 0 -0.699350 -0.818625 -0.258399 15 7 0 -0.429713 1.278861 -0.442465 16 8 0 -0.570946 1.351911 -1.639397 17 8 0 -0.556999 2.145811 0.407108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502028 0.000000 3 C 2.499337 1.360798 0.000000 4 C 2.836506 2.373525 1.391319 0.000000 5 C 2.457509 2.805834 2.459542 1.423823 0.000000 6 C 1.493261 2.527724 2.866515 2.422342 1.349169 7 H 2.224270 3.515593 3.951803 3.419056 2.134100 8 N 3.834227 4.291417 3.796834 2.501799 1.488647 9 O 4.739687 4.882869 4.067723 2.676632 2.284261 10 O 4.204942 4.968704 4.726317 3.545709 2.294088 11 H 3.922688 3.357304 2.150996 1.086552 2.161445 12 H 3.481584 2.118400 1.083835 2.158984 3.443909 13 Cl 2.715938 1.668492 2.636124 3.915248 4.467781 14 H 1.095752 2.137288 3.291794 3.690972 3.229928 15 N 1.563909 2.501943 3.477751 3.876008 3.473051 16 O 2.345808 3.594257 4.551662 4.729917 4.007986 17 O 2.361284 2.610139 3.430477 4.073430 4.043727 6 7 8 9 10 6 C 0.000000 7 H 1.085892 0.000000 8 N 2.456948 2.692591 0.000000 9 O 3.508452 3.888492 1.223108 0.000000 10 O 2.724978 2.489460 1.219848 2.189448 0.000000 11 H 3.382083 4.288071 2.669149 2.326460 3.828198 12 H 3.950060 5.035369 4.660425 4.714488 5.667025 13 Cl 4.053091 4.922593 5.950956 6.512228 6.583171 14 H 2.134277 2.539472 4.499823 5.482024 4.648387 15 N 2.465089 2.811964 4.700095 5.610595 5.038949 16 O 2.820938 2.686012 4.993176 6.032315 5.068682 17 O 3.342431 3.871722 5.320468 6.048826 5.864373 11 12 13 14 15 11 H 0.000000 12 H 2.491452 0.000000 13 Cl 4.776637 2.793064 0.000000 14 H 4.759147 4.196306 2.849512 0.000000 15 N 4.907758 4.331452 3.258192 2.122742 0.000000 16 O 5.745883 5.472098 4.336247 2.575824 1.207447 17 O 5.010922 4.049026 3.049512 3.041553 1.220483 16 17 16 O 0.000000 17 O 2.195144 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761690 0.518270 -0.596681 2 6 0 -1.198599 -0.864112 -0.203974 3 6 0 -0.346282 -1.735041 0.401674 4 6 0 1.011094 -1.433341 0.449366 5 6 0 1.522738 -0.199669 -0.044138 6 6 0 0.711211 0.757360 -0.539896 7 1 0 1.089532 1.721445 -0.866352 8 7 0 2.990512 0.037758 0.028926 9 8 0 3.617609 -0.843598 0.599849 10 8 0 3.425754 0.869401 -0.750154 11 1 0 1.714463 -2.158046 0.850205 12 1 0 -0.719207 -2.684946 0.766781 13 17 0 -2.788979 -1.285387 -0.481611 14 1 0 -1.143745 0.757209 -1.595488 15 7 0 -1.443434 1.564620 0.344693 16 8 0 -1.221160 2.719517 0.071312 17 8 0 -2.070798 1.096990 1.281345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2116973 0.4760305 0.3763787 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 885.0879362981 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 6.07D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999773 -0.020917 0.001978 -0.003563 Ang= -2.44 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.07608799 A.U. after 16 cycles NFock= 16 Conv=0.90D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006922220 -0.018334456 0.008766486 2 6 -0.012339447 0.004169156 -0.014083546 3 6 0.014335601 -0.005055973 0.012148331 4 6 0.005430042 0.001200380 -0.001395958 5 6 0.000615108 0.011035373 -0.000205957 6 6 -0.006200501 0.003672637 -0.002590205 7 1 0.000679455 0.000284087 -0.000527431 8 7 -0.007518325 -0.041299741 0.020869681 9 8 0.008743531 0.013982486 -0.004732845 10 8 0.002108126 0.014131848 -0.012272300 11 1 0.001034611 0.002148712 -0.001246246 12 1 0.002125194 -0.001528962 0.001178238 13 17 -0.010503376 0.000460386 0.004536238 14 1 -0.001438870 0.000557078 -0.002442464 15 7 0.000335903 0.020997789 0.001533974 16 8 -0.002406981 -0.002358806 -0.001278163 17 8 -0.001922291 -0.004061994 -0.008257830 ------------------------------------------------------------------- Cartesian Forces: Max 0.041299741 RMS 0.009870390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024791332 RMS 0.006043986 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.01D-03 DEPred=-1.85D-02 R= 3.79D-01 Trust test= 3.79D-01 RLast= 8.29D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00244 0.00304 0.00429 0.00494 Eigenvalues --- 0.01306 0.01484 0.01549 0.02002 0.02507 Eigenvalues --- 0.02805 0.02833 0.04748 0.06117 0.06713 Eigenvalues --- 0.13739 0.15981 0.16033 0.16369 0.19410 Eigenvalues --- 0.20416 0.22819 0.23833 0.24511 0.24982 Eigenvalues --- 0.24995 0.25000 0.25105 0.26237 0.27444 Eigenvalues --- 0.29252 0.30031 0.31978 0.33258 0.33346 Eigenvalues --- 0.33368 0.33591 0.36091 0.51426 0.53418 Eigenvalues --- 0.57425 0.93765 0.94672 0.94813 0.96650 RFO step: Lambda=-2.11747110D-02 EMin= 2.29601523D-03 Quartic linear search produced a step of -0.31943. Iteration 1 RMS(Cart)= 0.07050244 RMS(Int)= 0.02979055 Iteration 2 RMS(Cart)= 0.03333773 RMS(Int)= 0.01251560 Iteration 3 RMS(Cart)= 0.00301805 RMS(Int)= 0.01213526 Iteration 4 RMS(Cart)= 0.00012275 RMS(Int)= 0.01213490 Iteration 5 RMS(Cart)= 0.00000883 RMS(Int)= 0.01213489 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.01213489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83842 0.00212 0.03155 -0.09548 -0.06456 2.77386 R2 2.82185 -0.00085 0.00620 -0.02177 -0.01566 2.80619 R3 2.07067 0.00140 0.00499 -0.01263 -0.00764 2.06303 R4 2.95536 0.01688 -0.01804 0.09261 0.07458 3.02994 R5 2.57153 0.02479 0.05189 -0.11125 -0.05996 2.51157 R6 3.15299 0.01139 0.02287 -0.04659 -0.02371 3.12928 R7 2.62921 0.00505 -0.01299 0.04616 0.03325 2.66247 R8 2.04815 0.00099 0.00395 -0.00951 -0.00556 2.04259 R9 2.69064 -0.00088 -0.01629 0.04533 0.02970 2.72034 R10 2.05329 0.00011 0.00424 -0.01284 -0.00860 2.04468 R11 2.54956 0.00566 -0.00184 0.01228 0.01101 2.56057 R12 2.81314 0.00367 0.00243 -0.00284 -0.00041 2.81272 R13 2.05204 0.00052 0.00444 -0.01280 -0.00836 2.04368 R14 2.31134 0.00444 -0.00064 0.00510 0.00446 2.31580 R15 2.30518 0.00446 0.00114 -0.00137 -0.00023 2.30495 R16 2.28174 0.00141 0.00351 -0.00928 -0.00578 2.27597 R17 2.30638 -0.00843 0.00140 -0.01157 -0.01017 2.29621 A1 2.00902 0.00043 -0.01418 0.05004 0.03485 2.04386 A2 1.91515 -0.00060 -0.00806 0.02386 0.01607 1.93122 A3 1.90878 0.00662 0.00032 0.02466 0.02594 1.93472 A4 1.92161 0.00107 -0.00815 0.02281 0.01380 1.93542 A5 1.87545 -0.00536 0.01290 -0.05741 -0.04504 1.83041 A6 1.82430 -0.00245 0.01964 -0.07829 -0.05907 1.76522 A7 2.12141 -0.00351 -0.01427 0.03106 0.01813 2.13953 A8 2.05571 -0.00003 0.01051 -0.04588 -0.03094 2.02477 A9 2.10537 0.00359 -0.00357 0.01175 0.01274 2.11811 A10 2.08005 -0.00071 0.00052 0.00196 0.00083 2.08089 A11 2.08903 0.00274 -0.00676 0.03085 0.02475 2.11378 A12 2.11086 -0.00191 0.00545 -0.02959 -0.02357 2.08729 A13 2.12537 -0.00129 0.00635 -0.02410 -0.01794 2.10744 A14 2.09389 0.00188 -0.01354 0.05024 0.03681 2.13070 A15 2.06366 -0.00059 0.00726 -0.02643 -0.01907 2.04459 A16 2.12449 0.00191 0.00190 -0.00248 -0.00022 2.12426 A17 2.06631 0.00035 0.00445 -0.01498 -0.01069 2.05563 A18 2.09205 -0.00225 -0.00624 0.01715 0.01076 2.10281 A19 2.08713 0.00352 0.01564 -0.04181 -0.02654 2.06059 A20 2.06504 -0.00116 -0.01126 0.03417 0.02312 2.08816 A21 2.13021 -0.00234 -0.00424 0.00746 0.00340 2.13361 A22 1.99709 0.01082 0.00690 0.06704 0.01302 2.01011 A23 2.01439 0.00424 0.00618 0.05229 -0.00244 2.01195 A24 2.22239 -0.00289 0.00262 0.05292 -0.00921 2.21318 A25 2.00800 -0.00534 0.01034 -0.04373 -0.03458 1.97343 A26 2.01493 0.00711 -0.00768 0.03833 0.02946 2.04439 A27 2.25862 -0.00157 -0.00213 0.00952 0.00620 2.26482 D1 0.21287 -0.00205 0.01509 -0.07231 -0.05723 0.15564 D2 -2.96853 -0.00053 0.10185 -0.16008 -0.05913 -3.02766 D3 2.39171 -0.00077 -0.01122 0.01607 0.00475 2.39646 D4 -0.78969 0.00075 0.07553 -0.07170 0.00285 -0.78684 D5 -1.89991 -0.00038 0.00794 -0.05084 -0.04294 -1.94285 D6 1.20188 0.00114 0.09470 -0.13861 -0.04484 1.15704 D7 -0.10107 -0.00031 -0.00950 0.03666 0.02703 -0.07404 D8 3.08271 -0.00088 -0.01371 0.04134 0.02774 3.11045 D9 -2.27653 -0.00071 0.01687 -0.05267 -0.03631 -2.31284 D10 0.90725 -0.00128 0.01267 -0.04799 -0.03559 0.87165 D11 2.02977 0.00449 -0.00920 0.05865 0.04896 2.07873 D12 -1.06964 0.00392 -0.01341 0.06333 0.04968 -1.01997 D13 -3.07230 0.00204 0.00688 0.05572 0.06222 -3.01008 D14 0.12474 -0.00123 -0.01039 -0.01463 -0.02538 0.09936 D15 1.01889 0.00081 0.01579 0.01580 0.03286 1.05176 D16 -2.06725 -0.00246 -0.00149 -0.05455 -0.05473 -2.12199 D17 -1.02272 0.00319 0.00834 0.05360 0.06101 -0.96170 D18 2.17432 -0.00008 -0.00893 -0.01675 -0.02658 2.14774 D19 -0.19839 0.00288 -0.02166 0.09463 0.07293 -0.12546 D20 3.02886 0.00152 -0.01306 0.05382 0.04069 3.06956 D21 2.98414 0.00140 -0.10902 0.18615 0.07589 3.06003 D22 -0.07180 0.00005 -0.10042 0.14534 0.04366 -0.02814 D23 0.06952 -0.00211 0.01795 -0.07097 -0.05316 0.01636 D24 -3.04690 -0.00212 0.01192 -0.05682 -0.04469 -3.09159 D25 3.12435 -0.00050 0.00842 -0.02655 -0.01899 3.10536 D26 0.00793 -0.00051 0.00239 -0.01241 -0.01052 -0.00260 D27 0.04108 0.00048 -0.00833 0.02865 0.02049 0.06157 D28 -3.12845 0.00107 -0.00107 0.01609 0.01512 -3.11333 D29 -3.12527 0.00054 -0.00247 0.01581 0.01321 -3.11206 D30 -0.01161 0.00112 0.00479 0.00325 0.00784 -0.00377 D31 -0.01691 0.00019 0.00447 -0.01457 -0.01000 -0.02690 D32 3.08087 0.00082 0.00874 -0.01882 -0.01027 3.07060 D33 -3.13016 -0.00044 -0.00293 -0.00132 -0.00414 -3.13430 D34 -0.03238 0.00019 0.00135 -0.00557 -0.00441 -0.03680 D35 -0.07862 -0.01709 -0.07524 -0.19512 -0.26045 -0.33906 D36 2.75593 0.01892 0.02868 0.33250 0.35126 3.10719 D37 3.03558 -0.01644 -0.06810 -0.20776 -0.26592 2.76965 D38 -0.41306 0.01956 0.03583 0.31987 0.34578 -0.06728 Item Value Threshold Converged? Maximum Force 0.024791 0.000450 NO RMS Force 0.006044 0.000300 NO Maximum Displacement 0.474070 0.001800 NO RMS Displacement 0.093496 0.001200 NO Predicted change in Energy=-1.954355D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080589 -0.127177 0.137667 2 6 0 0.117011 -0.073606 1.604102 3 6 0 1.251670 -0.124814 2.294282 4 6 0 2.458230 -0.387587 1.615896 5 6 0 2.473729 -0.579462 0.189283 6 6 0 1.352295 -0.446336 -0.559502 7 1 0 1.365879 -0.524974 -1.638021 8 7 0 3.779228 -0.889739 -0.454784 9 8 0 4.769003 -0.595198 0.205040 10 8 0 3.733759 -1.080398 -1.658661 11 1 0 3.401318 -0.484582 2.137336 12 1 0 1.256504 -0.017218 3.369795 13 17 0 -1.343743 0.117439 2.360309 14 1 0 -0.725055 -0.779956 -0.203866 15 7 0 -0.381669 1.281197 -0.473569 16 8 0 -0.564871 1.241990 -1.663298 17 8 0 -0.528710 2.201987 0.305528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467865 0.000000 3 C 2.454063 1.329068 0.000000 4 C 2.811788 2.362208 1.408916 0.000000 5 C 2.436051 2.794946 2.476117 1.439541 0.000000 6 C 1.484972 2.519134 2.873602 2.441085 1.354996 7 H 2.227842 3.503536 3.954261 3.435124 2.137602 8 N 3.822620 4.279827 3.811958 2.506971 1.488429 9 O 4.712198 4.885741 4.117989 2.715380 2.295383 10 O 4.181037 4.973943 4.764416 3.581854 2.292053 11 H 3.892769 3.352597 2.185189 1.081999 2.159707 12 H 3.441151 2.102212 1.080892 2.158120 3.451581 13 Cl 2.651169 1.655943 2.607530 3.906942 4.446584 14 H 1.091709 2.115834 3.252291 3.687653 3.229084 15 N 1.603374 2.529998 3.507943 3.900734 3.471991 16 O 2.352596 3.587709 4.564035 4.748449 3.997853 17 O 2.413385 2.698439 3.541031 4.164705 4.094461 6 7 8 9 10 6 C 0.000000 7 H 1.081468 0.000000 8 N 2.469326 2.712445 0.000000 9 O 3.504365 3.870796 1.225471 0.000000 10 O 2.698435 2.432237 1.219728 2.186442 0.000000 11 H 3.387165 4.289284 2.650670 2.369930 3.856825 12 H 3.953820 5.034680 4.663993 4.763127 5.705480 13 Cl 4.013945 4.872513 5.931609 6.520636 6.585435 14 H 2.133815 2.548298 4.512602 5.512351 4.699757 15 N 2.449161 2.769860 4.693227 5.523658 4.890636 16 O 2.782865 2.617364 4.987581 5.942740 4.885870 17 O 3.361558 3.847489 5.356788 5.991670 5.727192 11 12 13 14 15 11 H 0.000000 12 H 2.517461 0.000000 13 Cl 4.788292 2.792576 0.000000 14 H 4.753464 4.156850 2.786231 0.000000 15 N 4.924001 4.375036 3.211041 2.106895 0.000000 16 O 5.758169 5.498639 4.249785 2.498774 1.204389 17 O 5.100813 4.183490 3.038378 3.031505 1.215100 16 17 16 O 0.000000 17 O 2.190703 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758412 0.450065 -0.607715 2 6 0 -1.203198 -0.891700 -0.212161 3 6 0 -0.378454 -1.794798 0.308064 4 6 0 1.002894 -1.520826 0.351210 5 6 0 1.521157 -0.271509 -0.141628 6 6 0 0.703788 0.708878 -0.596339 7 1 0 1.078557 1.674215 -0.908180 8 7 0 2.994717 -0.066241 -0.097934 9 8 0 3.600271 -0.798636 0.675809 10 8 0 3.387120 0.991766 -0.560942 11 1 0 1.720214 -2.240779 0.722482 12 1 0 -0.743752 -2.752166 0.652056 13 17 0 -2.819187 -1.204112 -0.394164 14 1 0 -1.196542 0.733837 -1.566539 15 7 0 -1.381526 1.566275 0.360073 16 8 0 -1.161086 2.690198 -0.012428 17 8 0 -2.020214 1.175909 1.317236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204922 0.4815495 0.3782228 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 886.9768708793 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.64D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999986 -0.000275 -0.001975 0.004909 Ang= -0.61 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.07514730 A.U. after 18 cycles NFock= 18 Conv=0.58D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007872224 -0.006863297 -0.012801978 2 6 -0.031735336 0.004407751 -0.022645301 3 6 0.057133123 -0.006812434 0.023186580 4 6 -0.008474768 -0.003243387 -0.015230745 5 6 0.000882040 -0.009655145 0.019838038 6 6 0.000806744 -0.001175570 0.007435829 7 1 -0.000217050 -0.001031982 -0.002888660 8 7 -0.000666936 0.043712676 -0.011633849 9 8 0.001683488 -0.015287585 0.007164225 10 8 0.000160469 -0.016455063 -0.002018546 11 1 0.002316127 0.001879236 0.003061388 12 1 0.000581061 -0.000266234 0.003264556 13 17 -0.021544226 0.002347828 0.013058739 14 1 -0.002021465 -0.001989106 -0.002403063 15 7 -0.011843394 0.017210208 0.003298943 16 8 0.001317841 -0.000027337 -0.005338238 17 8 0.003750058 -0.006750560 -0.005347920 ------------------------------------------------------------------- Cartesian Forces: Max 0.057133123 RMS 0.014271656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056748434 RMS 0.008840590 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 9.41D-04 DEPred=-1.95D-02 R=-4.81D-02 Trust test=-4.81D-02 RLast= 6.84D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00247 0.00281 0.00408 0.00498 Eigenvalues --- 0.01288 0.01482 0.01502 0.02137 0.02714 Eigenvalues --- 0.02816 0.04168 0.05734 0.07177 0.10138 Eigenvalues --- 0.14820 0.15970 0.16060 0.16417 0.19019 Eigenvalues --- 0.20315 0.22222 0.23006 0.23870 0.24583 Eigenvalues --- 0.24981 0.24994 0.25024 0.25515 0.27074 Eigenvalues --- 0.28814 0.29700 0.30409 0.32008 0.33324 Eigenvalues --- 0.33359 0.33369 0.33767 0.51631 0.53349 Eigenvalues --- 0.56966 0.93777 0.94376 0.94690 0.96041 RFO step: Lambda=-1.30650595D-02 EMin= 2.29979615D-03 Quartic linear search produced a step of -0.51990. Iteration 1 RMS(Cart)= 0.06072705 RMS(Int)= 0.00576928 Iteration 2 RMS(Cart)= 0.00473774 RMS(Int)= 0.00428054 Iteration 3 RMS(Cart)= 0.00002280 RMS(Int)= 0.00428049 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00428049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77386 0.01658 0.03356 0.05612 0.09005 2.86392 R2 2.80619 0.00103 0.00814 -0.00022 0.00818 2.81437 R3 2.06303 0.00343 0.00397 0.01022 0.01420 2.07723 R4 3.02994 0.01393 -0.03877 0.05140 0.01263 3.04256 R5 2.51157 0.05675 0.03117 0.18692 0.21827 2.72985 R6 3.12928 0.02524 0.01233 0.07684 0.08917 3.21845 R7 2.66247 -0.00644 -0.01729 -0.00281 -0.02036 2.64211 R8 2.04259 0.00322 0.00289 0.00708 0.00997 2.05256 R9 2.72034 -0.01213 -0.01544 -0.01394 -0.02981 2.69052 R10 2.04468 0.00333 0.00447 0.00627 0.01075 2.05543 R11 2.56057 0.00354 -0.00573 0.00966 0.00377 2.56434 R12 2.81272 0.00134 0.00021 0.01503 0.01524 2.82797 R13 2.04368 0.00295 0.00435 0.00708 0.01142 2.05510 R14 2.31580 0.00154 -0.00232 0.00443 0.00211 2.31791 R15 2.30495 0.00456 0.00012 0.00766 0.00778 2.31273 R16 2.27597 0.00507 0.00300 0.00523 0.00823 2.28420 R17 2.29621 -0.00900 0.00529 -0.00971 -0.00442 2.29179 A1 2.04386 -0.00487 -0.01812 -0.00854 -0.02618 2.01768 A2 1.93122 0.00128 -0.00835 0.00120 -0.00752 1.92370 A3 1.93472 0.00413 -0.01348 0.03686 0.02246 1.95718 A4 1.93542 0.00117 -0.00718 -0.00610 -0.01301 1.92241 A5 1.83041 0.00092 0.02342 -0.01135 0.01267 1.84309 A6 1.76522 -0.00215 0.03071 -0.01193 0.01902 1.78424 A7 2.13953 -0.01109 -0.00942 -0.03364 -0.04242 2.09712 A8 2.02477 0.00819 0.01609 0.02205 0.03769 2.06246 A9 2.11811 0.00295 -0.00662 0.01246 0.00537 2.12348 A10 2.08089 -0.00206 -0.00043 -0.00757 -0.00779 2.07309 A11 2.11378 0.00171 -0.01287 0.00558 -0.00734 2.10645 A12 2.08729 0.00036 0.01225 0.00354 0.01578 2.10307 A13 2.10744 0.00391 0.00932 0.01034 0.01917 2.12660 A14 2.13070 -0.00389 -0.01914 -0.01259 -0.03155 2.09915 A15 2.04459 0.00001 0.00992 0.00266 0.01276 2.05735 A16 2.12426 0.00599 0.00012 0.01420 0.01398 2.13824 A17 2.05563 -0.00137 0.00556 0.00711 0.01280 2.06843 A18 2.10281 -0.00463 -0.00559 -0.02098 -0.02646 2.07635 A19 2.06059 0.00812 0.01380 0.03132 0.04550 2.10609 A20 2.08816 -0.00419 -0.01202 -0.01520 -0.02743 2.06072 A21 2.13361 -0.00394 -0.00177 -0.01604 -0.01796 2.11564 A22 2.01011 0.00306 -0.00677 0.01590 0.03139 2.04150 A23 2.01195 0.00711 0.00127 0.00280 0.02632 2.03827 A24 2.21318 0.00079 0.00479 -0.03838 -0.01129 2.20189 A25 1.97343 0.00019 0.01798 -0.01202 0.00651 1.97994 A26 2.04439 -0.00116 -0.01531 0.02540 0.01064 2.05503 A27 2.26482 0.00108 -0.00322 -0.01394 -0.01661 2.24821 D1 0.15564 -0.00081 0.02975 -0.04958 -0.01958 0.13606 D2 -3.02766 0.00072 0.03074 -0.02560 0.00526 -3.02239 D3 2.39646 -0.00222 -0.00247 -0.06474 -0.06656 2.32990 D4 -0.78684 -0.00070 -0.00148 -0.04075 -0.04171 -0.82855 D5 -1.94285 -0.00181 0.02233 -0.05803 -0.03514 -1.97799 D6 1.15704 -0.00028 0.02331 -0.03405 -0.01030 1.14674 D7 -0.07404 -0.00184 -0.01405 0.00357 -0.00970 -0.08374 D8 3.11045 -0.00140 -0.01442 0.00181 -0.01196 3.09849 D9 -2.31284 -0.00046 0.01888 0.01527 0.03460 -2.27823 D10 0.87165 -0.00002 0.01851 0.01351 0.03234 0.90399 D11 2.07873 0.00107 -0.02545 0.03697 0.01202 2.09074 D12 -1.01997 0.00151 -0.02583 0.03522 0.00975 -1.01021 D13 -3.01008 -0.00307 -0.03235 0.01715 -0.01504 -3.02512 D14 0.09936 0.00007 0.01319 0.00052 0.01386 0.11322 D15 1.05176 -0.00024 -0.01708 0.01246 -0.00550 1.04626 D16 -2.12199 0.00290 0.02846 -0.00417 0.02340 -2.09858 D17 -0.96170 -0.00101 -0.03172 0.02764 -0.00336 -0.96506 D18 2.14774 0.00213 0.01382 0.01100 0.02554 2.17328 D19 -0.12546 0.00109 -0.03792 0.06369 0.02573 -0.09973 D20 3.06956 0.00073 -0.02116 0.02979 0.00875 3.07831 D21 3.06003 -0.00061 -0.03946 0.03832 -0.00071 3.05932 D22 -0.02814 -0.00097 -0.02270 0.00441 -0.01768 -0.04582 D23 0.01636 -0.00050 0.02764 -0.03765 -0.01034 0.00602 D24 -3.09159 -0.00149 0.02323 -0.05271 -0.02950 -3.12109 D25 3.10536 -0.00010 0.00987 -0.00420 0.00588 3.11124 D26 -0.00260 -0.00110 0.00547 -0.01926 -0.01327 -0.01587 D27 0.06157 -0.00024 -0.01065 -0.00148 -0.01214 0.04942 D28 -3.11333 -0.00075 -0.00786 0.00927 0.00184 -3.11149 D29 -3.11206 0.00062 -0.00687 0.01257 0.00574 -3.10632 D30 -0.00377 0.00012 -0.00408 0.02332 0.01972 0.01595 D31 -0.02690 0.00108 0.00520 0.01555 0.02132 -0.00558 D32 3.07060 0.00063 0.00534 0.01742 0.02348 3.09408 D33 -3.13430 0.00154 0.00215 0.00396 0.00654 -3.12777 D34 -0.03680 0.00109 0.00229 0.00583 0.00870 -0.02810 D35 -0.33906 0.01770 0.13541 0.00645 0.14120 -0.19786 D36 3.10719 -0.01610 -0.18262 0.07423 -0.10783 2.99936 D37 2.76965 0.01741 0.13825 0.01776 0.15545 2.92510 D38 -0.06728 -0.01639 -0.17977 0.08553 -0.09358 -0.16086 Item Value Threshold Converged? Maximum Force 0.056748 0.000450 NO RMS Force 0.008841 0.000300 NO Maximum Displacement 0.220798 0.001800 NO RMS Displacement 0.062803 0.001200 NO Predicted change in Energy=-1.353988D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052993 -0.103953 0.111292 2 6 0 0.062025 -0.065989 1.626309 3 6 0 1.311177 -0.150527 2.346908 4 6 0 2.487404 -0.388267 1.629430 5 6 0 2.486018 -0.541041 0.213887 6 6 0 1.360315 -0.410999 -0.532639 7 1 0 1.390946 -0.488765 -1.616935 8 7 0 3.782520 -0.832182 -0.474456 9 8 0 4.805330 -0.712040 0.191831 10 8 0 3.724740 -1.109135 -1.665150 11 1 0 3.438742 -0.475465 2.149444 12 1 0 1.333528 -0.065418 3.429508 13 17 0 -1.427189 0.102823 2.435257 14 1 0 -0.718242 -0.800608 -0.246697 15 7 0 -0.426804 1.293766 -0.527815 16 8 0 -0.565771 1.251291 -1.727795 17 8 0 -0.602567 2.228074 0.225156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515519 0.000000 3 C 2.565770 1.444573 0.000000 4 C 2.883043 2.446699 1.398143 0.000000 5 C 2.474103 2.845410 2.466279 1.423764 0.000000 6 C 1.489301 2.542763 2.891721 2.438317 1.356989 7 H 2.219227 3.530354 3.979047 3.428003 2.133969 8 N 3.844840 4.340778 3.812124 2.510125 1.496495 9 O 4.791760 4.997404 4.143520 2.746689 2.325711 10 O 4.200936 5.033621 4.779208 3.592340 2.321194 11 H 3.969305 3.441447 2.161275 1.087687 2.158325 12 H 3.556938 2.206410 1.086170 2.162392 3.448864 13 Cl 2.763061 1.703130 2.751479 4.026731 4.545573 14 H 1.099221 2.157923 3.356774 3.737117 3.247583 15 N 1.610056 2.593865 3.656582 3.996942 3.521530 16 O 2.366811 3.657782 4.700131 4.825037 4.036830 17 O 2.425092 2.769050 3.717794 4.285458 4.148191 6 7 8 9 10 6 C 0.000000 7 H 1.087512 0.000000 8 N 2.459239 2.672605 0.000000 9 O 3.533215 3.870336 1.226586 0.000000 10 O 2.713020 2.415321 1.223844 2.184889 0.000000 11 H 3.393757 4.287103 2.670259 2.399121 3.877430 12 H 3.977279 5.064494 4.671876 4.791041 5.723877 13 Cl 4.103973 4.971129 6.040011 6.673923 6.695114 14 H 2.134000 2.534457 4.506632 5.541660 4.674108 15 N 2.469826 2.769082 4.716027 5.649457 4.929785 16 O 2.810945 2.620845 4.981903 6.032276 4.897348 17 O 3.375184 3.840392 5.392923 6.155545 5.782370 11 12 13 14 15 11 H 0.000000 12 H 2.497724 0.000000 13 Cl 4.908501 2.939115 0.000000 14 H 4.809129 4.273727 2.917477 0.000000 15 N 5.023976 4.539444 3.346477 2.133159 0.000000 16 O 5.835305 5.651445 4.403637 2.535190 1.208747 17 O 5.229167 4.390495 3.175097 3.067400 1.212761 16 17 16 O 0.000000 17 O 2.183913 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767318 0.480698 -0.597775 2 6 0 -1.246194 -0.901866 -0.202815 3 6 0 -0.316287 -1.863822 0.341892 4 6 0 1.042699 -1.537799 0.382755 5 6 0 1.529448 -0.285961 -0.089558 6 6 0 0.706873 0.687885 -0.554761 7 1 0 1.097443 1.652747 -0.869689 8 7 0 3.003330 -0.030376 -0.046579 9 8 0 3.687619 -0.826134 0.588268 10 8 0 3.403079 0.986317 -0.598239 11 1 0 1.766358 -2.251417 0.770221 12 1 0 -0.660337 -2.836243 0.682172 13 17 0 -2.898430 -1.266491 -0.397279 14 1 0 -1.158629 0.749466 -1.589202 15 7 0 -1.393687 1.630430 0.339273 16 8 0 -1.130442 2.750107 -0.032336 17 8 0 -2.052052 1.282284 1.296425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1638090 0.4682819 0.3633448 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 872.8236538777 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 6.51D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999964 0.005287 -0.003611 0.005494 Ang= 0.97 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999982 0.005826 -0.001538 0.000463 Ang= 0.69 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08189829 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007472178 -0.009203474 0.016098849 2 6 0.027158536 0.001656020 0.013616451 3 6 -0.033246830 0.000007371 -0.021708248 4 6 -0.003942782 0.000482996 -0.000482042 5 6 0.000063919 -0.002955681 -0.000352179 6 6 0.000160628 0.000860649 0.000451084 7 1 0.000471286 -0.000006767 0.000696671 8 7 0.009490010 0.005747025 -0.007146375 9 8 -0.008535937 -0.001960266 0.004425768 10 8 -0.005826395 -0.000722083 0.004489421 11 1 0.000048242 0.001050178 -0.000305692 12 1 -0.001909313 -0.000490071 -0.001193122 13 17 0.013019782 -0.000540877 -0.006074435 14 1 -0.000212377 0.001999251 0.000115302 15 7 -0.009101444 0.017485379 -0.004402030 16 8 0.002053065 -0.004696435 0.000941147 17 8 0.002837431 -0.008713215 0.000829430 ------------------------------------------------------------------- Cartesian Forces: Max 0.033246830 RMS 0.008845861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043071477 RMS 0.005991860 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 DE= -5.81D-03 DEPred=-1.35D-02 R= 4.29D-01 Trust test= 4.29D-01 RLast= 5.20D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00281 0.00404 0.00495 Eigenvalues --- 0.01319 0.01485 0.01519 0.02148 0.02716 Eigenvalues --- 0.02799 0.04356 0.05693 0.06932 0.10581 Eigenvalues --- 0.14848 0.15955 0.16064 0.16312 0.19648 Eigenvalues --- 0.21683 0.22855 0.23741 0.24104 0.24690 Eigenvalues --- 0.24995 0.25019 0.25279 0.26359 0.27433 Eigenvalues --- 0.29409 0.30120 0.31982 0.33295 0.33343 Eigenvalues --- 0.33367 0.33592 0.41078 0.53051 0.54414 Eigenvalues --- 0.56875 0.93789 0.94241 0.94722 0.96047 RFO step: Lambda=-3.34043710D-03 EMin= 2.30069380D-03 Quartic linear search produced a step of -0.34070. Iteration 1 RMS(Cart)= 0.03515467 RMS(Int)= 0.00191853 Iteration 2 RMS(Cart)= 0.00159041 RMS(Int)= 0.00140807 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00140807 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86392 -0.01206 -0.00869 -0.02936 -0.03787 2.82605 R2 2.81437 -0.00386 0.00255 -0.01030 -0.00777 2.80660 R3 2.07723 -0.00116 -0.00223 -0.00214 -0.00438 2.07285 R4 3.04256 0.00584 -0.02971 0.04645 0.01674 3.05930 R5 2.72985 -0.04307 -0.05394 -0.04395 -0.09772 2.63212 R6 3.21845 -0.01432 -0.02230 -0.01217 -0.03447 3.18398 R7 2.64211 -0.00460 -0.00439 0.00700 0.00260 2.64471 R8 2.05256 -0.00127 -0.00150 -0.00217 -0.00367 2.04889 R9 2.69052 -0.00396 0.00004 0.00492 0.00481 2.69533 R10 2.05543 -0.00019 -0.00073 -0.00163 -0.00236 2.05307 R11 2.56434 -0.00599 -0.00503 0.00047 -0.00474 2.55960 R12 2.82797 -0.00563 -0.00505 -0.00499 -0.01004 2.81792 R13 2.05510 -0.00068 -0.00104 -0.00223 -0.00327 2.05183 R14 2.31791 -0.00491 -0.00224 -0.00005 -0.00229 2.31562 R15 2.31273 -0.00393 -0.00257 -0.00031 -0.00288 2.30985 R16 2.28420 -0.00100 -0.00084 -0.00182 -0.00265 2.28155 R17 2.29179 -0.00661 0.00497 -0.00851 -0.00354 2.28824 A1 2.01768 0.00076 -0.00295 0.01534 0.01231 2.03000 A2 1.92370 0.00047 -0.00291 0.00787 0.00422 1.92792 A3 1.95718 -0.00188 -0.01649 0.01052 -0.00554 1.95164 A4 1.92241 0.00021 -0.00027 0.00606 0.00617 1.92858 A5 1.84309 0.00145 0.01103 -0.01264 -0.00176 1.84133 A6 1.78424 -0.00123 0.01365 -0.03368 -0.01986 1.76439 A7 2.09712 0.00630 0.00828 0.01136 0.01808 2.11520 A8 2.06246 -0.00177 -0.00230 -0.00761 -0.01207 2.05038 A9 2.12348 -0.00453 -0.00617 -0.00189 -0.01028 2.11321 A10 2.07309 0.00243 0.00237 0.00329 0.00593 2.07902 A11 2.10645 -0.00307 -0.00593 0.00270 -0.00331 2.10314 A12 2.10307 0.00066 0.00265 -0.00470 -0.00211 2.10095 A13 2.12660 -0.00064 -0.00042 -0.00528 -0.00579 2.12082 A14 2.09915 0.00046 -0.00179 0.01038 0.00864 2.10779 A15 2.05735 0.00019 0.00215 -0.00502 -0.00282 2.05453 A16 2.13824 -0.00297 -0.00469 -0.00143 -0.00644 2.13181 A17 2.06843 -0.00012 -0.00072 -0.00301 -0.00358 2.06485 A18 2.07635 0.00309 0.00535 0.00450 0.01002 2.08637 A19 2.10609 -0.00574 -0.00646 -0.01126 -0.01794 2.08815 A20 2.06072 0.00336 0.00147 0.01058 0.01214 2.07286 A21 2.11564 0.00238 0.00496 0.00120 0.00621 2.12185 A22 2.04150 -0.00725 -0.01513 -0.00750 -0.01571 2.02579 A23 2.03827 -0.00298 -0.00814 -0.00462 -0.00584 2.03243 A24 2.20189 0.01052 0.00698 0.00909 0.02299 2.22488 A25 1.97994 -0.00285 0.00956 -0.01899 -0.00947 1.97047 A26 2.05503 -0.00590 -0.01366 0.00363 -0.01008 2.04495 A27 2.24821 0.00876 0.00355 0.01541 0.01892 2.26713 D1 0.13606 -0.00086 0.02617 -0.11131 -0.08579 0.05027 D2 -3.02239 -0.00066 0.01835 0.01258 0.03064 -2.99175 D3 2.32990 0.00043 0.02106 -0.08407 -0.06349 2.26641 D4 -0.82855 0.00064 0.01324 0.03983 0.05294 -0.77561 D5 -1.97799 -0.00188 0.02660 -0.11449 -0.08835 -2.06634 D6 1.14674 -0.00167 0.01878 0.00941 0.02808 1.17482 D7 -0.08374 0.00116 -0.00590 0.05555 0.04871 -0.03502 D8 3.09849 0.00100 -0.00538 0.04090 0.03479 3.13328 D9 -2.27823 -0.00026 0.00058 0.02741 0.02740 -2.25083 D10 0.90399 -0.00042 0.00111 0.01275 0.01348 0.91747 D11 2.09074 0.00036 -0.02077 0.06965 0.04843 2.13917 D12 -1.01021 0.00020 -0.02025 0.05500 0.03450 -0.97571 D13 -3.02512 0.00022 -0.01607 0.00415 -0.01187 -3.03700 D14 0.11322 0.00074 0.00392 0.02199 0.02596 0.13919 D15 1.04626 -0.00056 -0.00932 -0.01300 -0.02252 1.02374 D16 -2.09858 -0.00003 0.01067 0.00484 0.01531 -2.08327 D17 -0.96506 -0.00082 -0.01964 -0.00115 -0.02064 -0.98570 D18 2.17328 -0.00029 0.00035 0.01669 0.01720 2.19048 D19 -0.09973 0.00088 -0.03361 0.11178 0.07813 -0.02160 D20 3.07831 0.00038 -0.01685 0.07133 0.05485 3.13316 D21 3.05932 0.00064 -0.02562 -0.01650 -0.04248 3.01684 D22 -0.04582 0.00014 -0.00885 -0.05695 -0.06577 -0.11159 D23 0.00602 -0.00045 0.02163 -0.05188 -0.02976 -0.02374 D24 -3.12109 -0.00096 0.02527 -0.05826 -0.03278 3.12931 D25 3.11124 -0.00003 0.00447 -0.01135 -0.00654 3.10470 D26 -0.01587 -0.00054 0.00811 -0.01773 -0.00956 -0.02543 D27 0.04942 -0.00021 -0.00284 -0.00699 -0.00977 0.03965 D28 -3.11149 -0.00036 -0.00578 -0.00324 -0.00936 -3.12085 D29 -3.10632 0.00029 -0.00645 -0.00063 -0.00674 -3.11307 D30 0.01595 0.00013 -0.00939 0.00312 -0.00633 0.00961 D31 -0.00558 0.00003 -0.00386 0.00230 -0.00217 -0.00775 D32 3.09408 0.00021 -0.00450 0.01762 0.01227 3.10636 D33 -3.12777 0.00021 -0.00082 -0.00138 -0.00244 -3.13020 D34 -0.02810 0.00040 -0.00146 0.01395 0.01201 -0.01609 D35 -0.19786 0.00363 0.04063 0.04052 0.08136 -0.11650 D36 2.99936 -0.00197 -0.08294 0.09535 0.01254 3.01190 D37 2.92510 0.00341 0.03764 0.04406 0.08158 3.00668 D38 -0.16086 -0.00218 -0.08592 0.09890 0.01276 -0.14810 Item Value Threshold Converged? Maximum Force 0.043071 0.000450 NO RMS Force 0.005992 0.000300 NO Maximum Displacement 0.133695 0.001800 NO RMS Displacement 0.035568 0.001200 NO Predicted change in Energy=-3.840698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072332 -0.095193 0.130728 2 6 0 0.103282 -0.015854 1.623780 3 6 0 1.296706 -0.152521 2.328847 4 6 0 2.480893 -0.393850 1.623070 5 6 0 2.487906 -0.531069 0.203394 6 6 0 1.364080 -0.391419 -0.539661 7 1 0 1.385722 -0.465850 -1.622671 8 7 0 3.786251 -0.813983 -0.473272 9 8 0 4.782794 -0.782788 0.239099 10 8 0 3.734091 -1.063927 -1.668626 11 1 0 3.428498 -0.493578 2.145037 12 1 0 1.307376 -0.085306 3.410937 13 17 0 -1.373473 0.097004 2.427088 14 1 0 -0.702132 -0.798089 -0.199943 15 7 0 -0.454064 1.283728 -0.534376 16 8 0 -0.596565 1.203897 -1.730620 17 8 0 -0.608531 2.230361 0.204727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495479 0.000000 3 C 2.516765 1.392860 0.000000 4 C 2.849113 2.407471 1.399521 0.000000 5 C 2.455660 2.823008 2.465726 1.426308 0.000000 6 C 1.485189 2.532023 2.879228 2.434067 1.354480 7 H 2.221888 3.519459 3.964920 3.426283 2.133911 8 N 3.830754 4.312644 3.806211 2.505019 1.491180 9 O 4.761616 4.939976 4.113039 2.713927 2.308928 10 O 4.193400 5.012103 4.769833 3.585355 2.311143 11 H 3.934464 3.399558 2.166712 1.086440 2.157799 12 H 3.505026 2.156061 1.084228 2.160743 3.446837 13 Cl 2.720397 1.684888 2.683612 3.967811 4.499948 14 H 1.096904 2.141623 3.287383 3.690315 3.226503 15 N 1.618913 2.580152 3.650487 4.010338 3.534541 16 O 2.366362 3.637248 4.680130 4.823979 4.032924 17 O 2.424304 2.750612 3.717518 4.294498 4.148905 6 7 8 9 10 6 C 0.000000 7 H 1.085780 0.000000 8 N 2.459650 2.684186 0.000000 9 O 3.528064 3.886738 1.225374 0.000000 10 O 2.709942 2.423768 1.222319 2.195047 0.000000 11 H 3.388195 4.285945 2.661990 2.355921 3.868167 12 H 3.962846 5.048580 4.665070 4.756634 5.713897 13 Cl 4.066246 4.932597 5.988718 6.592492 6.649049 14 H 2.133078 2.548268 4.496725 5.502490 4.680574 15 N 2.472204 2.762285 4.731215 5.682731 4.933422 16 O 2.794198 2.594064 4.986165 6.063349 4.888911 17 O 3.364378 3.819160 5.389047 6.176296 5.763693 11 12 13 14 15 11 H 0.000000 12 H 2.503667 0.000000 13 Cl 4.846366 2.861494 0.000000 14 H 4.759596 4.193404 2.855378 0.000000 15 N 5.041067 4.532375 3.320226 2.123051 0.000000 16 O 5.839800 5.632286 4.372109 2.522313 1.207343 17 O 5.242351 4.394632 3.174151 3.056800 1.210887 16 17 16 O 0.000000 17 O 2.190739 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767191 0.457804 -0.578426 2 6 0 -1.219897 -0.901789 -0.150615 3 6 0 -0.313681 -1.848644 0.320869 4 6 0 1.046955 -1.524518 0.368527 5 6 0 1.528133 -0.259261 -0.080859 6 6 0 0.695915 0.708928 -0.533233 7 1 0 1.069144 1.680404 -0.842837 8 7 0 2.995355 0.000537 -0.022707 9 8 0 3.672659 -0.857625 0.530791 10 8 0 3.386147 1.035010 -0.543488 11 1 0 1.775623 -2.238556 0.742082 12 1 0 -0.655230 -2.828410 0.635440 13 17 0 -2.839428 -1.295400 -0.397669 14 1 0 -1.168264 0.701132 -1.569956 15 7 0 -1.434619 1.625481 0.322656 16 8 0 -1.174135 2.734434 -0.077404 17 8 0 -2.071867 1.279428 1.292404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1681908 0.4753618 0.3661258 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 877.2630709488 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.81D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999988 -0.000370 0.001108 -0.004708 Ang= -0.56 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08577471 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005299032 -0.003328166 0.004772291 2 6 0.004365196 -0.009122309 0.001150254 3 6 -0.002515181 0.002456314 -0.005657243 4 6 -0.002095754 0.000835657 -0.004373191 5 6 0.001603000 0.000271023 0.004685197 6 6 -0.001829194 0.000312799 0.001615918 7 1 0.000242081 0.000364381 -0.000436632 8 7 0.003328662 -0.002874054 -0.000921142 9 8 -0.003343712 0.000552893 -0.000834307 10 8 -0.001207278 0.001994729 0.002467419 11 1 0.000221597 0.000171894 0.000399924 12 1 -0.000292234 -0.000504462 0.000473277 13 17 -0.000576506 0.003967268 0.000788887 14 1 -0.000563564 -0.000003325 0.000018959 15 7 -0.001004877 0.012791028 -0.003852493 16 8 -0.001354829 -0.001421710 0.000301209 17 8 -0.000276440 -0.006463962 -0.000598327 ------------------------------------------------------------------- Cartesian Forces: Max 0.012791028 RMS 0.003291321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006739764 RMS 0.001761677 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 6 DE= -3.88D-03 DEPred=-3.84D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 4.2426D-01 8.5757D-01 Trust test= 1.01D+00 RLast= 2.86D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00231 0.00276 0.00477 0.00867 Eigenvalues --- 0.01480 0.01484 0.01561 0.02171 0.02714 Eigenvalues --- 0.02835 0.04220 0.05461 0.07098 0.11121 Eigenvalues --- 0.14869 0.15954 0.16070 0.16355 0.19670 Eigenvalues --- 0.20795 0.22807 0.23258 0.23989 0.24330 Eigenvalues --- 0.24895 0.25013 0.25098 0.25641 0.26520 Eigenvalues --- 0.29192 0.30074 0.31977 0.33279 0.33339 Eigenvalues --- 0.33368 0.33496 0.37550 0.49765 0.53560 Eigenvalues --- 0.57149 0.93559 0.93847 0.94525 0.94789 RFO step: Lambda=-5.24050307D-03 EMin= 2.26978623D-03 Quartic linear search produced a step of 0.00539. Iteration 1 RMS(Cart)= 0.08613625 RMS(Int)= 0.01331695 Iteration 2 RMS(Cart)= 0.01474803 RMS(Int)= 0.00332095 Iteration 3 RMS(Cart)= 0.00026718 RMS(Int)= 0.00330908 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00330908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82605 -0.00189 -0.00020 -0.02197 -0.02108 2.80497 R2 2.80660 -0.00187 -0.00004 -0.01334 -0.01334 2.79326 R3 2.07285 0.00039 -0.00002 0.00213 0.00210 2.07495 R4 3.05930 0.00674 0.00009 0.06092 0.06101 3.12031 R5 2.63212 -0.00600 -0.00053 -0.05185 -0.05139 2.58073 R6 3.18398 0.00115 -0.00019 0.00143 0.00125 3.18522 R7 2.64471 -0.00233 0.00001 -0.00958 -0.00967 2.63504 R8 2.04889 0.00044 -0.00002 0.00160 0.00158 2.05047 R9 2.69533 -0.00542 0.00003 -0.01874 -0.01978 2.67555 R10 2.05307 0.00037 -0.00001 0.00309 0.00308 2.05615 R11 2.55960 0.00011 -0.00003 -0.00297 -0.00401 2.55559 R12 2.81792 -0.00133 -0.00005 -0.01188 -0.01193 2.80599 R13 2.05183 0.00042 -0.00002 0.00213 0.00211 2.05394 R14 2.31562 -0.00319 -0.00001 -0.00520 -0.00521 2.31041 R15 2.30985 -0.00277 -0.00002 -0.00331 -0.00333 2.30652 R16 2.28155 -0.00004 -0.00001 0.00046 0.00045 2.28200 R17 2.28824 -0.00538 -0.00002 -0.01486 -0.01488 2.27336 A1 2.03000 -0.00055 0.00007 0.00060 0.00239 2.03239 A2 1.92792 0.00007 0.00002 0.00190 0.00130 1.92922 A3 1.95164 -0.00020 -0.00003 0.00920 0.00860 1.96025 A4 1.92858 0.00046 0.00003 0.01054 0.01019 1.93877 A5 1.84133 0.00102 -0.00001 0.00790 0.00692 1.84825 A6 1.76439 -0.00081 -0.00011 -0.03451 -0.03425 1.73014 A7 2.11520 -0.00014 0.00010 0.00627 0.00251 2.11771 A8 2.05038 0.00077 -0.00007 0.01341 0.00413 2.05452 A9 2.11321 -0.00038 -0.00006 0.00010 -0.00895 2.10426 A10 2.07902 0.00126 0.00003 0.00519 0.00746 2.08648 A11 2.10314 -0.00085 -0.00002 -0.00605 -0.00730 2.09584 A12 2.10095 -0.00041 -0.00001 0.00112 -0.00012 2.10083 A13 2.12082 0.00020 -0.00003 -0.00229 -0.00219 2.11863 A14 2.10779 -0.00038 0.00005 -0.00058 -0.00072 2.10706 A15 2.05453 0.00018 -0.00002 0.00310 0.00290 2.05743 A16 2.13181 -0.00051 -0.00003 -0.00348 -0.00427 2.12753 A17 2.06485 0.00037 -0.00002 0.00003 0.00034 2.06519 A18 2.08637 0.00014 0.00005 0.00322 0.00361 2.08998 A19 2.08815 -0.00029 -0.00010 -0.00581 -0.00558 2.08257 A20 2.07286 0.00031 0.00007 0.00675 0.00666 2.07952 A21 2.12185 -0.00003 0.00003 -0.00096 -0.00109 2.12076 A22 2.02579 -0.00098 -0.00008 -0.01891 -0.01916 2.00663 A23 2.03243 -0.00119 -0.00003 -0.00889 -0.00909 2.02334 A24 2.22488 0.00220 0.00012 0.02740 0.02736 2.25224 A25 1.97047 0.00091 -0.00005 -0.00619 -0.02108 1.94938 A26 2.04495 -0.00390 -0.00005 -0.02185 -0.03671 2.00824 A27 2.26713 0.00308 0.00010 0.03863 0.02318 2.29031 D1 0.05027 0.00073 -0.00046 -0.01759 -0.01833 0.03194 D2 -2.99175 -0.00204 0.00017 -0.24097 -0.24139 3.05005 D3 2.26641 0.00099 -0.00034 -0.00066 -0.00081 2.26560 D4 -0.77561 -0.00179 0.00029 -0.22404 -0.22387 -0.99948 D5 -2.06634 -0.00006 -0.00048 -0.03631 -0.03683 -2.10317 D6 1.17482 -0.00284 0.00015 -0.25969 -0.25989 0.91493 D7 -0.03502 -0.00015 0.00026 0.00826 0.00852 -0.02650 D8 3.13328 0.00000 0.00019 0.00894 0.00923 -3.14068 D9 -2.25083 -0.00021 0.00015 -0.00439 -0.00466 -2.25549 D10 0.91747 -0.00006 0.00007 -0.00371 -0.00395 0.91352 D11 2.13917 0.00003 0.00026 0.02693 0.02704 2.16621 D12 -0.97571 0.00018 0.00019 0.02761 0.02774 -0.94797 D13 -3.03700 0.00130 -0.00006 0.14754 0.14674 -2.89026 D14 0.13919 -0.00119 0.00014 -0.13979 -0.13752 0.00166 D15 1.02374 0.00139 -0.00012 0.13512 0.13290 1.15663 D16 -2.08327 -0.00110 0.00008 -0.15221 -0.15136 -2.23463 D17 -0.98570 0.00086 -0.00011 0.13459 0.13302 -0.85268 D18 2.19048 -0.00164 0.00009 -0.15274 -0.15124 2.03924 D19 -0.02160 -0.00086 0.00042 0.01978 0.02054 -0.00107 D20 3.13316 -0.00079 0.00030 -0.00291 -0.00210 3.13106 D21 3.01684 0.00208 -0.00023 0.25197 0.25067 -3.01568 D22 -0.11159 0.00215 -0.00035 0.22928 0.22803 0.11644 D23 -0.02374 0.00036 -0.00016 -0.01243 -0.01278 -0.03652 D24 3.12931 0.00015 -0.00018 -0.03634 -0.03656 3.09275 D25 3.10470 0.00028 -0.00004 0.01017 0.00987 3.11457 D26 -0.02543 0.00008 -0.00005 -0.01374 -0.01391 -0.03934 D27 0.03965 0.00021 -0.00005 0.00281 0.00275 0.04240 D28 -3.12085 -0.00006 -0.00005 -0.01181 -0.01185 -3.13271 D29 -3.11307 0.00040 -0.00004 0.02599 0.02586 -3.08721 D30 0.00961 0.00014 -0.00003 0.01137 0.01126 0.02087 D31 -0.00775 -0.00029 -0.00001 -0.00114 -0.00119 -0.00894 D32 3.10636 -0.00045 0.00007 -0.00172 -0.00179 3.10457 D33 -3.13020 -0.00002 -0.00001 0.01368 0.01365 -3.11655 D34 -0.01609 -0.00018 0.00006 0.01310 0.01305 -0.00304 D35 -0.11650 -0.00020 0.00044 0.11539 0.11586 -0.00064 D36 3.01190 0.00146 0.00007 0.08584 0.08595 3.09784 D37 3.00668 -0.00047 0.00044 0.10109 0.10150 3.10818 D38 -0.14810 0.00120 0.00007 0.07154 0.07158 -0.07652 Item Value Threshold Converged? Maximum Force 0.006740 0.000450 NO RMS Force 0.001762 0.000300 NO Maximum Displacement 0.584140 0.001800 NO RMS Displacement 0.096080 0.001200 NO Predicted change in Energy=-3.841110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105560 -0.107836 0.127606 2 6 0 0.131594 -0.046940 1.610451 3 6 0 1.295059 -0.206603 2.307511 4 6 0 2.485000 -0.432886 1.616717 5 6 0 2.508596 -0.544847 0.205505 6 6 0 1.392443 -0.390615 -0.542350 7 1 0 1.423811 -0.444201 -1.627471 8 7 0 3.811955 -0.797425 -0.459542 9 8 0 4.768542 -0.886583 0.296623 10 8 0 3.774977 -0.933479 -1.671931 11 1 0 3.429762 -0.517697 2.149749 12 1 0 1.292288 -0.148508 3.391013 13 17 0 -1.286210 0.406117 2.401427 14 1 0 -0.678168 -0.795868 -0.215944 15 7 0 -0.458284 1.289610 -0.547439 16 8 0 -0.739079 1.140918 -1.712470 17 8 0 -0.762681 2.148408 0.238082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484324 0.000000 3 C 2.485287 1.365663 0.000000 4 C 2.825747 2.384851 1.394403 0.000000 5 C 2.443692 2.805695 2.450613 1.415843 0.000000 6 C 1.478131 2.518413 2.857455 2.420132 1.352358 7 H 2.220636 3.508815 3.944250 3.413357 2.132297 8 N 3.815448 4.288724 3.786873 2.490893 1.484866 9 O 4.730584 4.892079 4.070765 2.676388 2.287454 10 O 4.169489 4.983394 4.744923 3.567889 2.297721 11 H 3.912464 3.374962 2.163013 1.088068 2.151597 12 H 3.472723 2.127892 1.085062 2.156747 3.432775 13 Cl 2.715039 1.685548 2.654656 3.942299 4.486308 14 H 1.098018 2.133618 3.257097 3.673695 3.224297 15 N 1.651199 2.605919 3.669278 4.038996 3.568548 16 O 2.378798 3.634679 4.702529 4.894388 4.131323 17 O 2.420058 2.739102 3.750054 4.371630 4.237444 6 7 8 9 10 6 C 0.000000 7 H 1.086896 0.000000 8 N 2.454871 2.681801 0.000000 9 O 3.513959 3.883950 1.222618 0.000000 10 O 2.692048 2.401947 1.220559 2.205578 0.000000 11 H 3.378494 4.277456 2.651927 2.315704 3.859700 12 H 3.942079 5.028908 4.647212 4.712149 5.693269 13 Cl 4.059038 4.929430 5.968663 6.539212 6.633428 14 H 2.134994 2.556246 4.496726 5.471527 4.687145 15 N 2.499674 2.777562 4.753775 5.724331 4.911934 16 O 2.873702 2.682895 5.102834 6.203315 4.968045 17 O 3.420566 3.870743 5.485609 6.309440 5.808314 11 12 13 14 15 11 H 0.000000 12 H 2.499166 0.000000 13 Cl 4.812190 2.817009 0.000000 14 H 4.748576 4.160758 2.943657 0.000000 15 N 5.065381 4.543577 3.187763 2.123077 0.000000 16 O 5.920050 5.642217 4.214670 2.448355 1.207581 17 O 5.323454 4.409047 2.826610 2.980275 1.203011 16 17 16 O 0.000000 17 O 2.195506 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724470 0.446215 -0.605401 2 6 0 -1.136932 -0.941039 -0.275827 3 6 0 -0.228181 -1.873014 0.137246 4 6 0 1.115720 -1.519312 0.252066 5 6 0 1.569167 -0.223115 -0.092708 6 6 0 0.719279 0.745872 -0.502130 7 1 0 1.069650 1.748578 -0.732707 8 7 0 3.016913 0.076674 0.045085 9 8 0 3.699306 -0.850976 0.455694 10 8 0 3.367213 1.191052 -0.308776 11 1 0 1.848741 -2.233036 0.622434 12 1 0 -0.553612 -2.878697 0.382312 13 17 0 -2.787178 -1.283326 -0.251338 14 1 0 -1.120396 0.743210 -1.585544 15 7 0 -1.487615 1.567605 0.336168 16 8 0 -1.367544 2.682602 -0.111734 17 8 0 -2.255841 1.116435 1.144567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2287104 0.4751258 0.3637279 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 882.0411931449 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.47D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999821 -0.011194 0.003709 -0.014794 Ang= -2.17 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08069017 A.U. after 16 cycles NFock= 16 Conv=0.82D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009198337 -0.006327703 -0.001351912 2 6 -0.011344446 0.012554688 -0.007590711 3 6 0.011786784 -0.004510557 0.011312799 4 6 0.003838416 -0.002335094 -0.000248282 5 6 0.002272902 0.002593788 0.002647137 6 6 -0.005951995 -0.000190433 -0.001928954 7 1 -0.000108888 -0.000148908 0.000303308 8 7 -0.005259802 -0.005411575 0.003073185 9 8 0.005054165 0.000883291 -0.004809210 10 8 0.004914678 0.001647581 0.000119753 11 1 -0.001048742 0.000030052 -0.000305486 12 1 0.001019381 0.000737848 0.000058048 13 17 -0.004259737 -0.006862718 0.004279683 14 1 -0.000514644 0.001357847 -0.000659281 15 7 -0.033235996 -0.013352348 0.004802536 16 8 0.012910333 0.007375259 -0.002502928 17 8 0.010729255 0.011958983 -0.007199685 ------------------------------------------------------------------- Cartesian Forces: Max 0.033235996 RMS 0.007555057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019431939 RMS 0.005095702 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 7 6 DE= 5.08D-03 DEPred=-3.84D-03 R=-1.32D+00 Trust test=-1.32D+00 RLast= 6.85D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00289 0.00452 0.00558 0.01277 Eigenvalues --- 0.01479 0.01517 0.02133 0.02712 0.02717 Eigenvalues --- 0.04035 0.04780 0.05522 0.07356 0.11030 Eigenvalues --- 0.14639 0.15786 0.16053 0.16268 0.19696 Eigenvalues --- 0.19899 0.22560 0.22985 0.23912 0.24425 Eigenvalues --- 0.24993 0.25030 0.25255 0.25354 0.27494 Eigenvalues --- 0.29827 0.30066 0.31980 0.33284 0.33305 Eigenvalues --- 0.33367 0.33660 0.37880 0.49184 0.53639 Eigenvalues --- 0.57151 0.92636 0.93777 0.93999 0.94755 RFO step: Lambda=-3.48030161D-03 EMin= 2.29937465D-03 Quartic linear search produced a step of -0.73059. Iteration 1 RMS(Cart)= 0.05837167 RMS(Int)= 0.01313577 Iteration 2 RMS(Cart)= 0.01427467 RMS(Int)= 0.00529237 Iteration 3 RMS(Cart)= 0.00036806 RMS(Int)= 0.00527872 Iteration 4 RMS(Cart)= 0.00000522 RMS(Int)= 0.00527872 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00527872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80497 0.00660 0.01540 -0.00846 0.00623 2.81120 R2 2.79326 0.00044 0.00974 -0.01370 -0.00398 2.78929 R3 2.07495 -0.00028 -0.00154 0.00296 0.00143 2.07638 R4 3.12031 0.01034 -0.04457 0.07195 0.02738 3.14769 R5 2.58073 0.01943 0.03755 -0.02165 0.01526 2.59599 R6 3.18522 0.00375 -0.00091 0.01192 0.01101 3.19623 R7 2.63504 0.00384 0.00707 -0.00898 -0.00186 2.63318 R8 2.05047 0.00009 -0.00115 0.00259 0.00144 2.05191 R9 2.67555 0.00087 0.01445 -0.02247 -0.00733 2.66822 R10 2.05615 -0.00106 -0.00225 0.00283 0.00058 2.05673 R11 2.55559 0.00650 0.00293 0.00007 0.00367 2.55926 R12 2.80599 0.00535 0.00872 -0.00665 0.00207 2.80806 R13 2.05394 -0.00030 -0.00154 0.00277 0.00123 2.05517 R14 2.31041 0.00092 0.00381 -0.00563 -0.00182 2.30859 R15 2.30652 -0.00045 0.00243 -0.00392 -0.00149 2.30504 R16 2.28200 -0.00150 -0.00033 0.00036 0.00003 2.28203 R17 2.27336 0.00112 0.01087 -0.01536 -0.00449 2.26887 A1 2.03239 -0.00117 -0.00175 0.00225 -0.00071 2.03167 A2 1.92922 -0.00060 -0.00095 -0.00377 -0.00432 1.92489 A3 1.96025 0.00854 -0.00629 0.02276 0.01696 1.97721 A4 1.93877 0.00047 -0.00744 0.00563 -0.00149 1.93728 A5 1.84825 -0.00595 -0.00505 0.00320 -0.00136 1.84689 A6 1.73014 -0.00127 0.02502 -0.03483 -0.01003 1.72010 A7 2.11771 -0.00321 -0.00184 -0.00927 -0.00891 2.10880 A8 2.05452 0.00521 -0.00302 0.00247 0.00524 2.05976 A9 2.10426 -0.00148 0.00654 -0.01874 -0.00653 2.09773 A10 2.08648 0.00018 -0.00545 0.01094 0.00395 2.09043 A11 2.09584 0.00081 0.00533 -0.00854 -0.00238 2.09345 A12 2.10083 -0.00099 0.00009 -0.00244 -0.00153 2.09930 A13 2.11863 -0.00019 0.00160 -0.00070 0.00074 2.11937 A14 2.10706 -0.00015 0.00053 -0.00371 -0.00303 2.10404 A15 2.05743 0.00035 -0.00212 0.00418 0.00221 2.05964 A16 2.12753 0.00000 0.00312 -0.00533 -0.00178 2.12576 A17 2.06519 0.00145 -0.00025 0.00415 0.00372 2.06891 A18 2.08998 -0.00142 -0.00263 0.00074 -0.00208 2.08790 A19 2.08257 0.00437 0.00408 0.00149 0.00530 2.08787 A20 2.07952 -0.00229 -0.00486 0.00258 -0.00215 2.07737 A21 2.12076 -0.00207 0.00080 -0.00425 -0.00333 2.11743 A22 2.00663 0.00680 0.01400 -0.00825 0.00451 2.01114 A23 2.02334 0.00208 0.00664 -0.00606 -0.00065 2.02268 A24 2.25224 -0.00864 -0.01999 0.01729 -0.00394 2.24830 A25 1.94938 0.00048 0.01540 0.01496 0.00368 1.95307 A26 2.00824 0.01453 0.02682 0.00694 0.00713 2.01537 A27 2.29031 -0.00827 -0.01694 0.04672 0.00231 2.29262 D1 0.03194 -0.00026 0.01339 0.02643 0.03995 0.07190 D2 3.05005 0.00444 0.17636 -0.20915 -0.03265 3.01740 D3 2.26560 -0.00117 0.00059 0.03283 0.03328 2.29888 D4 -0.99948 0.00354 0.16355 -0.20275 -0.03932 -1.03880 D5 -2.10317 0.00161 0.02691 0.00092 0.02783 -2.07534 D6 0.91493 0.00631 0.18987 -0.23466 -0.04477 0.87016 D7 -0.02650 -0.00114 -0.00623 -0.01389 -0.02028 -0.04678 D8 -3.14068 -0.00160 -0.00674 -0.00669 -0.01358 3.12893 D9 -2.25549 0.00030 0.00340 -0.01572 -0.01218 -2.26767 D10 0.91352 -0.00016 0.00289 -0.00853 -0.00548 0.90804 D11 2.16621 0.00447 -0.01975 0.02040 0.00059 2.16680 D12 -0.94797 0.00401 -0.02027 0.02759 0.00729 -0.94068 D13 -2.89026 -0.01172 -0.10721 -0.13198 -0.23759 -3.12785 D14 0.00166 0.01007 0.10047 0.11252 0.21056 0.21222 D15 1.15663 -0.01163 -0.09709 -0.15282 -0.24744 0.90919 D16 -2.23463 0.01016 0.11058 0.09168 0.20071 -2.03392 D17 -0.85268 -0.00979 -0.09718 -0.14634 -0.24154 -1.09423 D18 2.03924 0.01200 0.11050 0.09816 0.20660 2.24584 D19 -0.00107 0.00123 -0.01500 -0.02258 -0.03783 -0.03889 D20 3.13106 0.00120 0.00154 -0.02738 -0.02611 3.10495 D21 -3.01568 -0.00407 -0.18314 0.21816 0.03553 -2.98015 D22 0.11644 -0.00410 -0.16660 0.21336 0.04725 0.16369 D23 -0.03652 -0.00100 0.00934 0.00574 0.01529 -0.02123 D24 3.09275 -0.00035 0.02671 -0.01771 0.00914 3.10189 D25 3.11457 -0.00098 -0.00721 0.01059 0.00353 3.11810 D26 -0.03934 -0.00033 0.01017 -0.01286 -0.00262 -0.04196 D27 0.04240 -0.00031 -0.00201 0.00664 0.00472 0.04712 D28 -3.13271 0.00073 0.00866 -0.00853 0.00014 -3.13257 D29 -3.08721 -0.00094 -0.01889 0.02949 0.01075 -3.07646 D30 0.02087 0.00009 -0.00822 0.01433 0.00617 0.02703 D31 -0.00894 0.00136 0.00087 -0.00189 -0.00104 -0.00998 D32 3.10457 0.00183 0.00131 -0.00914 -0.00788 3.09669 D33 -3.11655 0.00026 -0.00997 0.01343 0.00348 -3.11307 D34 -0.00304 0.00073 -0.00953 0.00617 -0.00335 -0.00640 D35 -0.00064 -0.00282 -0.08465 0.07594 -0.00866 -0.00930 D36 3.09784 0.00202 -0.06279 0.14231 0.07950 -3.10585 D37 3.10818 -0.00178 -0.07415 0.06099 -0.01314 3.09504 D38 -0.07652 0.00306 -0.05230 0.12735 0.07502 -0.00150 Item Value Threshold Converged? Maximum Force 0.019432 0.000450 NO RMS Force 0.005096 0.000300 NO Maximum Displacement 0.367705 0.001800 NO RMS Displacement 0.065456 0.001200 NO Predicted change in Energy=-3.558728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073858 -0.145661 0.146533 2 6 0 0.104505 -0.096245 1.633016 3 6 0 1.290224 -0.212499 2.316910 4 6 0 2.475388 -0.425507 1.615747 5 6 0 2.486467 -0.551241 0.209436 6 6 0 1.358309 -0.417795 -0.527845 7 1 0 1.382461 -0.475114 -1.613612 8 7 0 3.785468 -0.788917 -0.471878 9 8 0 4.757577 -0.846170 0.265798 10 8 0 3.744799 -0.851170 -1.689382 11 1 0 3.426624 -0.482725 2.141517 12 1 0 1.300412 -0.140312 3.400284 13 17 0 -1.298939 0.392224 2.440778 14 1 0 -0.705454 -0.840594 -0.195582 15 7 0 -0.516340 1.249216 -0.546645 16 8 0 -0.544498 1.176375 -1.751716 17 8 0 -0.625696 2.187700 0.194177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487620 0.000000 3 C 2.488886 1.373737 0.000000 4 C 2.829178 2.393699 1.393419 0.000000 5 C 2.447271 2.812000 2.446874 1.411964 0.000000 6 C 1.476027 2.518876 2.852965 2.417211 1.354301 7 H 2.217902 3.509602 3.940365 3.409649 2.132634 8 N 3.817363 4.296494 3.786270 2.491296 1.485962 9 O 4.737315 4.907417 4.078129 2.684717 2.290873 10 O 4.164630 4.985979 4.741647 3.566017 2.297579 11 H 3.915944 3.382959 2.160553 1.088374 2.149773 12 H 3.477264 2.134331 1.085824 2.155569 3.428863 13 Cl 2.727169 1.691371 2.661728 3.949038 4.494253 14 H 1.098773 2.133978 3.269534 3.683879 3.230499 15 N 1.665686 2.635648 3.687849 4.053526 3.581921 16 O 2.394471 3.673851 4.674281 4.798494 4.002190 17 O 2.436435 2.796401 3.733323 4.297259 4.145792 6 7 8 9 10 6 C 0.000000 7 H 1.087547 0.000000 8 N 2.456006 2.678893 0.000000 9 O 3.516873 3.880885 1.221654 0.000000 10 O 2.689297 2.393282 1.219773 2.201925 0.000000 11 H 3.377519 4.275470 2.655627 2.328486 3.861706 12 H 3.938343 5.025731 4.646486 4.719664 5.690787 13 Cl 4.065688 4.937637 5.977445 6.553285 6.636532 14 H 2.132668 2.550249 4.499709 5.482481 4.694284 15 N 2.508703 2.777981 4.760791 5.732792 4.886182 16 O 2.767655 2.541586 4.924324 6.022711 4.744776 17 O 3.353535 3.793596 5.363044 6.179735 5.646570 11 12 13 14 15 11 H 0.000000 12 H 2.494498 0.000000 13 Cl 4.815188 2.821502 0.000000 14 H 4.760690 4.176620 2.970263 0.000000 15 N 5.076692 4.561757 3.204933 2.127514 0.000000 16 O 5.803420 5.628541 4.331407 2.552572 1.207599 17 O 5.229206 4.405526 2.953677 3.054315 1.200636 16 17 16 O 0.000000 17 O 2.194509 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742443 0.434034 -0.658135 2 6 0 -1.187159 -0.941467 -0.307081 3 6 0 -0.292862 -1.871608 0.164325 4 6 0 1.056420 -1.541111 0.273069 5 6 0 1.537215 -0.271745 -0.115761 6 6 0 0.706059 0.700518 -0.560752 7 1 0 1.079296 1.688804 -0.819100 8 7 0 2.990541 0.008119 0.016906 9 8 0 3.657745 -0.907989 0.473003 10 8 0 3.347339 1.131742 -0.296164 11 1 0 1.769991 -2.255443 0.679399 12 1 0 -0.638889 -2.860823 0.448459 13 17 0 -2.849546 -1.242549 -0.226118 14 1 0 -1.129686 0.719137 -1.646094 15 7 0 -1.483902 1.617573 0.249601 16 8 0 -1.116439 2.723780 -0.065950 17 8 0 -2.094680 1.227476 1.206837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2016713 0.4821912 0.3673554 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 881.3743809427 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.65D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999983 -0.005814 0.000810 0.000090 Ang= -0.67 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999872 0.005222 -0.002788 0.014834 Ang= 1.83 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08240133 A.U. after 16 cycles NFock= 16 Conv=0.67D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006225539 -0.011497001 0.002696851 2 6 -0.006581467 0.019104919 -0.007287716 3 6 0.005706955 -0.005842716 0.009508663 4 6 0.004035503 -0.002182119 0.002893152 5 6 -0.000610621 -0.001154630 -0.000027733 6 6 -0.004123367 0.000873642 -0.003703594 7 1 0.000115425 -0.000382468 0.001212727 8 7 -0.003656439 0.006932799 0.001323085 9 8 0.004252069 -0.003004986 -0.002611421 10 8 0.003735587 -0.003131865 -0.000885540 11 1 -0.001107394 -0.000054454 -0.000445214 12 1 0.000801648 0.000985131 -0.000545223 13 17 -0.002426440 -0.007531945 0.000740513 14 1 0.000381009 -0.001008069 -0.000742503 15 7 0.027775370 0.007256219 -0.006609077 16 8 -0.011103611 -0.001833783 0.004297177 17 8 -0.010968689 0.002471326 0.000185855 ------------------------------------------------------------------- Cartesian Forces: Max 0.027775370 RMS 0.006553322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012159770 RMS 0.003392968 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 8 6 DE= 3.37D-03 DEPred=-3.56D-03 R=-9.48D-01 Trust test=-9.48D-01 RLast= 7.30D-01 DXMaxT set to 1.06D-01 ITU= -1 -1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70719. Iteration 1 RMS(Cart)= 0.06167759 RMS(Int)= 0.00499158 Iteration 2 RMS(Cart)= 0.00489188 RMS(Int)= 0.00061108 Iteration 3 RMS(Cart)= 0.00001826 RMS(Int)= 0.00061089 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81120 0.00062 0.01050 0.00000 0.01011 2.82130 R2 2.78929 -0.00003 0.01224 0.00000 0.01223 2.80152 R3 2.07638 0.00060 -0.00250 0.00000 -0.00250 2.07388 R4 3.14769 0.00547 -0.06251 0.00000 -0.06251 3.08518 R5 2.59599 0.01216 0.02556 0.00000 0.02521 2.62119 R6 3.19623 0.00019 -0.00867 0.00000 -0.00867 3.18756 R7 2.63318 0.00372 0.00816 0.00000 0.00820 2.64138 R8 2.05191 -0.00047 -0.00213 0.00000 -0.00213 2.04978 R9 2.66822 0.00435 0.01917 0.00000 0.01955 2.68778 R10 2.05673 -0.00118 -0.00258 0.00000 -0.00258 2.05414 R11 2.55926 0.00441 0.00024 0.00000 0.00060 2.55986 R12 2.80806 0.00466 0.00697 0.00000 0.00697 2.81503 R13 2.05517 -0.00119 -0.00236 0.00000 -0.00236 2.05280 R14 2.30859 0.00195 0.00497 0.00000 0.00497 2.31356 R15 2.30504 0.00092 0.00340 0.00000 0.00340 2.30844 R16 2.28203 -0.00392 -0.00034 0.00000 -0.00034 2.28169 R17 2.26887 0.00304 0.01370 0.00000 0.01370 2.28257 A1 2.03167 0.00109 -0.00119 0.00000 -0.00180 2.02987 A2 1.92489 -0.00019 0.00214 0.00000 0.00232 1.92722 A3 1.97721 0.00062 -0.01808 0.00000 -0.01790 1.95931 A4 1.93728 -0.00093 -0.00615 0.00000 -0.00603 1.93125 A5 1.84689 -0.00161 -0.00393 0.00000 -0.00349 1.84340 A6 1.72010 0.00092 0.03132 0.00000 0.03117 1.75127 A7 2.10880 -0.00045 0.00452 0.00000 0.00591 2.11472 A8 2.05976 0.00038 -0.00663 0.00000 -0.00335 2.05642 A9 2.09773 0.00113 0.01095 0.00000 0.01425 2.11198 A10 2.09043 -0.00135 -0.00807 0.00000 -0.00889 2.08154 A11 2.09345 0.00136 0.00685 0.00000 0.00727 2.10072 A12 2.09930 -0.00000 0.00117 0.00000 0.00159 2.10089 A13 2.11937 -0.00062 0.00102 0.00000 0.00097 2.12034 A14 2.10404 0.00017 0.00265 0.00000 0.00272 2.10675 A15 2.05964 0.00045 -0.00362 0.00000 -0.00355 2.05609 A16 2.12576 0.00028 0.00428 0.00000 0.00455 2.13030 A17 2.06891 0.00075 -0.00287 0.00000 -0.00298 2.06592 A18 2.08790 -0.00101 -0.00108 0.00000 -0.00120 2.08670 A19 2.08787 0.00116 0.00020 0.00000 0.00007 2.08794 A20 2.07737 -0.00037 -0.00318 0.00000 -0.00312 2.07425 A21 2.11743 -0.00077 0.00313 0.00000 0.00319 2.12063 A22 2.01114 0.00463 0.01036 0.00000 0.01048 2.02162 A23 2.02268 0.00265 0.00689 0.00000 0.00701 2.02970 A24 2.24830 -0.00703 -0.01656 0.00000 -0.01644 2.23186 A25 1.95307 0.00079 0.01230 0.00000 0.01338 1.96645 A26 2.01537 0.00719 0.02092 0.00000 0.02200 2.03737 A27 2.29262 -0.00443 -0.01803 0.00000 -0.01695 2.27567 D1 0.07190 -0.00189 -0.01529 0.00000 -0.01526 0.05663 D2 3.01740 0.00433 0.19380 0.00000 0.19418 -3.07161 D3 2.29888 -0.00244 -0.02297 0.00000 -0.02312 2.27577 D4 -1.03880 0.00378 0.18612 0.00000 0.18633 -0.85247 D5 -2.07534 -0.00110 0.00636 0.00000 0.00629 -2.06904 D6 0.87016 0.00512 0.21545 0.00000 0.21574 1.08590 D7 -0.04678 0.00071 0.00832 0.00000 0.00836 -0.03842 D8 3.12893 0.00006 0.00308 0.00000 0.00305 3.13198 D9 -2.26767 0.00089 0.01191 0.00000 0.01211 -2.25556 D10 0.90804 0.00024 0.00667 0.00000 0.00680 0.91484 D11 2.16680 0.00100 -0.01954 0.00000 -0.01943 2.14736 D12 -0.94068 0.00034 -0.02477 0.00000 -0.02474 -0.96542 D13 -3.12785 0.00823 0.06425 0.00000 0.06393 -3.06392 D14 0.21222 -0.00683 -0.05165 0.00000 -0.05190 0.16031 D15 0.90919 0.00763 0.08100 0.00000 0.08121 0.99040 D16 -2.03392 -0.00744 -0.03490 0.00000 -0.03463 -2.06855 D17 -1.09423 0.00877 0.07675 0.00000 0.07677 -1.01746 D18 2.24584 -0.00630 -0.03915 0.00000 -0.03907 2.20678 D19 -0.03889 0.00183 0.01223 0.00000 0.01217 -0.02672 D20 3.10495 0.00176 0.01995 0.00000 0.01979 3.12475 D21 -2.98015 -0.00443 -0.20240 0.00000 -0.20194 3.10110 D22 0.16369 -0.00451 -0.19468 0.00000 -0.19432 -0.03063 D23 -0.02123 -0.00056 -0.00177 0.00000 -0.00172 -0.02296 D24 3.10189 -0.00036 0.01939 0.00000 0.01937 3.12126 D25 3.11810 -0.00048 -0.00948 0.00000 -0.00934 3.10876 D26 -0.04196 -0.00028 0.01169 0.00000 0.01175 -0.03021 D27 0.04712 -0.00058 -0.00528 0.00000 -0.00532 0.04180 D28 -3.13257 0.00009 0.00829 0.00000 0.00827 -3.12430 D29 -3.07646 -0.00078 -0.02589 0.00000 -0.02588 -3.10234 D30 0.02703 -0.00011 -0.01232 0.00000 -0.01230 0.01474 D31 -0.00998 0.00037 0.00157 0.00000 0.00157 -0.00840 D32 3.09669 0.00105 0.00683 0.00000 0.00690 3.10360 D33 -3.11307 -0.00034 -0.01212 0.00000 -0.01213 -3.12520 D34 -0.00640 0.00033 -0.00686 0.00000 -0.00680 -0.01320 D35 -0.00930 0.00208 -0.07581 0.00000 -0.07583 -0.08513 D36 -3.10585 -0.00307 -0.11700 0.00000 -0.11702 3.06032 D37 3.09504 0.00276 -0.06248 0.00000 -0.06246 3.03258 D38 -0.00150 -0.00239 -0.10367 0.00000 -0.10365 -0.10516 Item Value Threshold Converged? Maximum Force 0.012160 0.000450 NO RMS Force 0.003393 0.000300 NO Maximum Displacement 0.391615 0.001800 NO RMS Displacement 0.062236 0.001200 NO Predicted change in Energy=-7.926159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073152 -0.109890 0.135213 2 6 0 0.104998 -0.039336 1.626174 3 6 0 1.295618 -0.169987 2.325695 4 6 0 2.480001 -0.403324 1.621056 5 6 0 2.487895 -0.537287 0.205090 6 6 0 1.362689 -0.399325 -0.536445 7 1 0 1.385053 -0.468945 -1.620278 8 7 0 3.786449 -0.807245 -0.473102 9 8 0 4.776008 -0.801688 0.247742 10 8 0 3.737306 -1.002765 -1.677926 11 1 0 3.428966 -0.490739 2.143940 12 1 0 1.305958 -0.101046 3.408149 13 17 0 -1.358022 0.184991 2.435185 14 1 0 -0.702898 -0.810446 -0.198503 15 7 0 -0.472177 1.273924 -0.537905 16 8 0 -0.582240 1.195928 -1.737764 17 8 0 -0.613591 2.218745 0.201217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492969 0.000000 3 C 2.509232 1.387075 0.000000 4 C 2.843722 2.402739 1.397757 0.000000 5 C 2.453270 2.818800 2.460366 1.422311 0.000000 6 C 1.482498 2.527508 2.872097 2.429653 1.354621 7 H 2.220755 3.516043 3.958293 3.421910 2.133753 8 N 3.826869 4.306939 3.800474 2.501091 1.489652 9 O 4.754798 4.929462 4.102445 2.704872 2.303734 10 O 4.184581 5.003891 4.762808 3.580981 2.307259 11 H 3.929569 3.394202 2.164968 1.087006 2.155672 12 H 3.497427 2.149779 1.084696 2.159502 3.441928 13 Cl 2.724901 1.686786 2.679515 3.967284 4.504008 14 H 1.097452 2.139334 3.282657 3.688820 3.227795 15 N 1.632609 2.596347 3.661992 4.023634 3.548880 16 O 2.375446 3.648870 4.680147 4.818361 4.025475 17 O 2.428685 2.765105 3.723511 4.296685 4.149090 6 7 8 9 10 6 C 0.000000 7 H 1.086297 0.000000 8 N 2.458664 2.682753 0.000000 9 O 3.525280 3.885717 1.224285 0.000000 10 O 2.702947 2.412753 1.221574 2.197164 0.000000 11 H 3.385605 4.283386 2.660241 2.346653 3.868320 12 H 3.956262 5.042488 4.660007 4.745558 5.709002 13 Cl 4.071151 4.939521 5.992349 6.586711 6.655133 14 H 2.133043 2.549040 4.497738 5.497056 4.684131 15 N 2.483242 2.767386 4.740396 5.698145 4.919624 16 O 2.787606 2.579893 4.969660 6.053390 4.847299 17 O 3.362159 3.812624 5.382534 6.178427 5.730585 11 12 13 14 15 11 H 0.000000 12 H 2.501449 0.000000 13 Cl 4.843210 2.850484 0.000000 14 H 4.760415 4.188877 2.890743 0.000000 15 N 5.052251 4.541326 3.287820 2.124388 0.000000 16 O 5.831144 5.632748 4.363179 2.531683 1.207418 17 O 5.240014 4.398921 3.111422 3.056755 1.207886 16 17 16 O 0.000000 17 O 2.192438 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758697 0.451623 -0.601024 2 6 0 -1.209325 -0.913042 -0.196576 3 6 0 -0.307972 -1.856519 0.273947 4 6 0 1.049818 -1.531185 0.339454 5 6 0 1.531773 -0.264246 -0.091305 6 6 0 0.700500 0.706370 -0.540623 7 1 0 1.074639 1.682913 -0.834610 8 7 0 2.995498 0.000696 -0.011439 9 8 0 3.668571 -0.876874 0.513650 10 8 0 3.378642 1.065234 -0.472094 11 1 0 1.774043 -2.245871 0.721951 12 1 0 -0.651856 -2.839007 0.578946 13 17 0 -2.849092 -1.278041 -0.348848 14 1 0 -1.155733 0.708121 -1.591464 15 7 0 -1.447306 1.623603 0.303240 16 8 0 -1.155005 2.733304 -0.072237 17 8 0 -2.077267 1.264892 1.269399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1784512 0.4768382 0.3659616 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 878.2109343866 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.72D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.002112 0.000159 0.000427 Ang= -0.25 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.003717 -0.000636 0.000333 Ang= 0.43 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08643586 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001888226 -0.005434021 0.004233522 2 6 0.000650110 -0.000837969 -0.000726069 3 6 -0.000554931 0.000074125 -0.001525619 4 6 -0.000289773 -0.000079191 -0.002527205 5 6 0.000890435 -0.000109000 0.003487525 6 6 -0.002399997 0.000528731 0.000148481 7 1 0.000234412 0.000160665 0.000051872 8 7 0.001263691 0.000031324 -0.000564654 9 8 -0.001178270 -0.000509036 -0.001359154 10 8 0.000283758 0.000416642 0.001725266 11 1 -0.000147085 0.000139306 0.000113959 12 1 0.000021073 -0.000104311 0.000156857 13 17 -0.000320615 0.000711071 0.000113039 14 1 -0.000291759 -0.000350357 -0.000135796 15 7 0.007481422 0.011328625 -0.004671207 16 8 -0.004064997 -0.001602586 0.001934601 17 8 -0.003465701 -0.004364018 -0.000455417 ------------------------------------------------------------------- Cartesian Forces: Max 0.011328625 RMS 0.002622328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005876995 RMS 0.001270123 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 8 6 9 ITU= 0 -1 -1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00423 0.00540 0.01220 0.01481 Eigenvalues --- 0.01530 0.02140 0.02460 0.02712 0.02962 Eigenvalues --- 0.04082 0.04740 0.06979 0.07820 0.09477 Eigenvalues --- 0.13346 0.15338 0.16062 0.16126 0.18570 Eigenvalues --- 0.19989 0.22355 0.22951 0.24019 0.24558 Eigenvalues --- 0.25021 0.25096 0.25288 0.25743 0.27443 Eigenvalues --- 0.29974 0.30081 0.31986 0.33292 0.33352 Eigenvalues --- 0.33369 0.33961 0.39413 0.49182 0.53587 Eigenvalues --- 0.56788 0.91803 0.94060 0.94248 0.94754 RFO step: Lambda=-1.52621530D-03 EMin= 2.29856707D-03 Quartic linear search produced a step of -0.00301. Iteration 1 RMS(Cart)= 0.03906959 RMS(Int)= 0.00138208 Iteration 2 RMS(Cart)= 0.00148207 RMS(Int)= 0.00025801 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00025801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82130 -0.00159 0.00001 -0.01025 -0.01021 2.81109 R2 2.80152 -0.00136 0.00002 -0.01328 -0.01325 2.78826 R3 2.07388 0.00047 -0.00000 0.00220 0.00220 2.07608 R4 3.08518 0.00588 -0.00008 0.07217 0.07210 3.15728 R5 2.62119 -0.00116 0.00003 -0.00558 -0.00555 2.61564 R6 3.18756 0.00043 -0.00001 0.00967 0.00966 3.19722 R7 2.64138 -0.00042 0.00001 -0.00145 -0.00146 2.63992 R8 2.04978 0.00015 -0.00000 0.00123 0.00123 2.05101 R9 2.68778 -0.00281 0.00002 -0.01270 -0.01270 2.67508 R10 2.05414 -0.00008 -0.00000 0.00027 0.00026 2.05441 R11 2.55986 0.00116 -0.00000 0.00524 0.00523 2.56510 R12 2.81503 0.00042 0.00001 0.00052 0.00053 2.81557 R13 2.05280 -0.00006 -0.00000 0.00072 0.00072 2.05353 R14 2.31356 -0.00175 0.00001 -0.00417 -0.00416 2.30940 R15 2.30844 -0.00178 0.00000 -0.00348 -0.00348 2.30496 R16 2.28169 -0.00145 -0.00000 -0.00187 -0.00187 2.27982 R17 2.28257 -0.00329 0.00002 -0.01281 -0.01279 2.26978 A1 2.02987 0.00004 0.00000 0.00305 0.00296 2.03284 A2 1.92722 0.00001 0.00000 -0.00299 -0.00284 1.92437 A3 1.95931 -0.00029 -0.00002 0.02526 0.02525 1.98455 A4 1.93125 0.00003 -0.00001 0.00235 0.00226 1.93352 A5 1.84340 0.00042 -0.00001 -0.00289 -0.00318 1.84021 A6 1.75127 -0.00024 0.00004 -0.02883 -0.02872 1.72255 A7 2.11472 -0.00023 0.00000 -0.00505 -0.00504 2.10967 A8 2.05642 0.00001 -0.00002 0.00978 0.00966 2.06607 A9 2.11198 0.00023 0.00000 -0.00447 -0.00457 2.10741 A10 2.08154 0.00049 -0.00001 0.00508 0.00509 2.08663 A11 2.10072 -0.00021 0.00001 -0.00284 -0.00285 2.09787 A12 2.10089 -0.00028 0.00000 -0.00225 -0.00226 2.09862 A13 2.12034 -0.00001 0.00000 -0.00175 -0.00180 2.11855 A14 2.10675 -0.00019 0.00000 -0.00106 -0.00110 2.10566 A15 2.05609 0.00020 -0.00000 0.00285 0.00281 2.05890 A16 2.13030 -0.00036 0.00000 -0.00387 -0.00386 2.12644 A17 2.06592 0.00052 -0.00000 0.00520 0.00519 2.07111 A18 2.08670 -0.00016 -0.00000 -0.00147 -0.00148 2.08522 A19 2.08794 0.00008 0.00000 0.00225 0.00230 2.09024 A20 2.07425 0.00017 -0.00000 0.00272 0.00270 2.07694 A21 2.12063 -0.00025 0.00000 -0.00495 -0.00497 2.11565 A22 2.02162 0.00062 0.00001 0.00222 0.00218 2.02380 A23 2.02970 -0.00008 0.00001 -0.00269 -0.00274 2.02696 A24 2.23186 -0.00053 -0.00002 0.00054 0.00046 2.23232 A25 1.96645 0.00053 0.00001 -0.00575 -0.00704 1.95940 A26 2.03737 -0.00111 0.00002 0.00218 0.00090 2.03827 A27 2.27567 0.00113 -0.00003 0.01117 0.00984 2.28551 D1 0.05663 -0.00008 -0.00002 0.00802 0.00801 0.06464 D2 -3.07161 -0.00036 0.00024 -0.01393 -0.01372 -3.08533 D3 2.27577 0.00000 -0.00003 0.01117 0.01110 2.28687 D4 -0.85247 -0.00028 0.00023 -0.01077 -0.01063 -0.86310 D5 -2.06904 -0.00045 0.00001 -0.01154 -0.01162 -2.08066 D6 1.08590 -0.00073 0.00027 -0.03349 -0.03335 1.05255 D7 -0.03842 0.00017 0.00001 0.00019 0.00017 -0.03825 D8 3.13198 0.00010 0.00000 -0.00053 -0.00052 3.13145 D9 -2.25556 0.00010 0.00001 -0.00033 -0.00041 -2.25597 D10 0.91484 0.00003 0.00001 -0.00105 -0.00110 0.91374 D11 2.14736 0.00015 -0.00002 0.03313 0.03302 2.18039 D12 -0.96542 0.00008 -0.00003 0.03241 0.03233 -0.93309 D13 -3.06392 0.00329 0.00008 0.04408 0.04429 -3.01963 D14 0.16031 -0.00283 -0.00006 -0.04117 -0.04110 0.11922 D15 0.99040 0.00313 0.00010 0.02540 0.02553 1.01593 D16 -2.06855 -0.00300 -0.00004 -0.05985 -0.05986 -2.12842 D17 -1.01746 0.00305 0.00010 0.03515 0.03508 -0.98238 D18 2.20678 -0.00307 -0.00005 -0.05010 -0.05031 2.15646 D19 -0.02672 -0.00007 0.00002 -0.01138 -0.01139 -0.03811 D20 3.12475 -0.00003 0.00003 -0.00938 -0.00933 3.11542 D21 3.10110 0.00022 -0.00025 0.01137 0.01096 3.11206 D22 -0.03063 0.00026 -0.00024 0.01337 0.01303 -0.01760 D23 -0.02296 0.00010 -0.00000 0.00658 0.00658 -0.01638 D24 3.12126 0.00000 0.00002 -0.01018 -0.01012 3.11114 D25 3.10876 0.00007 -0.00001 0.00457 0.00451 3.11327 D26 -0.03021 -0.00004 0.00001 -0.01218 -0.01218 -0.04239 D27 0.04180 -0.00002 -0.00001 0.00182 0.00183 0.04363 D28 -3.12430 -0.00003 0.00001 -0.00465 -0.00465 -3.12895 D29 -3.10234 0.00009 -0.00003 0.01810 0.01809 -3.08425 D30 0.01474 0.00007 -0.00002 0.01163 0.01161 0.02635 D31 -0.00840 -0.00014 0.00000 -0.00517 -0.00517 -0.01358 D32 3.10360 -0.00007 0.00001 -0.00429 -0.00433 3.09926 D33 -3.12520 -0.00014 -0.00002 0.00128 0.00127 -3.12393 D34 -0.01320 -0.00006 -0.00001 0.00216 0.00211 -0.01109 D35 -0.08513 0.00044 -0.00009 0.09268 0.09260 0.00747 D36 3.06032 0.00017 -0.00015 0.07384 0.07371 3.13403 D37 3.03258 0.00042 -0.00008 0.08634 0.08624 3.11882 D38 -0.10516 0.00015 -0.00013 0.06750 0.06735 -0.03781 Item Value Threshold Converged? Maximum Force 0.005877 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.204362 0.001800 NO RMS Displacement 0.038976 0.001200 NO Predicted change in Energy=-8.036085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087990 -0.103020 0.146802 2 6 0 0.115150 -0.044704 1.632976 3 6 0 1.305130 -0.177248 2.327397 4 6 0 2.489698 -0.414062 1.625767 5 6 0 2.498537 -0.541669 0.215968 6 6 0 1.370353 -0.391220 -0.523676 7 1 0 1.395602 -0.452737 -1.608319 8 7 0 3.794031 -0.810073 -0.469275 9 8 0 4.772307 -0.909832 0.256333 10 8 0 3.747184 -0.919659 -1.683172 11 1 0 3.438395 -0.492987 2.150771 12 1 0 1.315712 -0.108700 3.410524 13 17 0 -1.343283 0.200132 2.454893 14 1 0 -0.693736 -0.796384 -0.192464 15 7 0 -0.484574 1.293390 -0.569892 16 8 0 -0.622935 1.171663 -1.762162 17 8 0 -0.690396 2.228674 0.155067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487566 0.000000 3 C 2.498386 1.384139 0.000000 4 C 2.837655 2.403114 1.396985 0.000000 5 C 2.451109 2.816988 2.452581 1.415589 0.000000 6 C 1.475485 2.519277 2.859835 2.423543 1.357391 7 H 2.216439 3.508852 3.946383 3.414360 2.133635 8 N 3.822854 4.305742 3.796902 2.499462 1.489934 9 O 4.754553 4.932820 4.104546 2.707664 2.303737 10 O 4.171978 4.995404 4.753889 3.575748 2.304068 11 H 3.923414 3.393086 2.163725 1.087145 2.151549 12 H 3.487006 2.145955 1.085345 2.157972 3.433907 13 Cl 2.732714 1.691898 2.678202 3.969437 4.508064 14 H 1.098613 2.133436 3.275437 3.685971 3.228359 15 N 1.670760 2.646278 3.709460 4.072174 3.589425 16 O 2.402992 3.681206 4.718208 4.866320 4.073339 17 O 2.458200 2.828669 3.806521 4.388623 4.224666 6 7 8 9 10 6 C 0.000000 7 H 1.086679 0.000000 8 N 2.460206 2.679099 0.000000 9 O 3.528550 3.884328 1.222081 0.000000 10 O 2.696851 2.398657 1.219734 2.193776 0.000000 11 H 3.382281 4.278478 2.663017 2.354140 3.869950 12 H 3.944709 5.031255 4.656911 4.747502 5.702231 13 Cl 4.072517 4.943422 5.996938 6.592885 6.655101 14 H 2.129394 2.547169 4.496316 5.485610 4.686062 15 N 2.506153 2.768096 4.768767 5.759482 4.903545 16 O 2.819512 2.595542 5.010830 6.124997 4.845390 17 O 3.401650 3.827648 5.452877 6.300921 5.743104 11 12 13 14 15 11 H 0.000000 12 H 2.498086 0.000000 13 Cl 4.841214 2.842335 0.000000 14 H 4.759968 4.182380 2.902319 0.000000 15 N 5.097336 4.588093 3.328951 2.133860 0.000000 16 O 5.880179 5.670481 4.387063 2.518367 1.206429 17 O 5.332653 4.481717 3.135354 3.044958 1.201118 16 17 16 O 0.000000 17 O 2.190340 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751660 0.428647 -0.589401 2 6 0 -1.187759 -0.938146 -0.196275 3 6 0 -0.276106 -1.866035 0.276749 4 6 0 1.078114 -1.529527 0.343212 5 6 0 1.544634 -0.262540 -0.082223 6 6 0 0.697225 0.700336 -0.526382 7 1 0 1.062010 1.682777 -0.813808 8 7 0 3.003965 0.026353 0.000220 9 8 0 3.704532 -0.877208 0.431806 10 8 0 3.356169 1.128450 -0.385893 11 1 0 1.805523 -2.234382 0.738104 12 1 0 -0.610018 -2.852166 0.583380 13 17 0 -2.828697 -1.328100 -0.329611 14 1 0 -1.153946 0.686480 -1.578663 15 7 0 -1.471429 1.645476 0.300934 16 8 0 -1.205097 2.742330 -0.125034 17 8 0 -2.151875 1.305900 1.230647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1616963 0.4759543 0.3613989 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 875.7766153455 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.65D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999979 0.002982 0.001023 -0.005706 Ang= 0.75 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08710861 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145202 -0.006189474 0.001588201 2 6 -0.001266488 0.003725832 -0.001002749 3 6 0.000141623 -0.000543555 0.001929478 4 6 0.001417746 0.000966891 -0.000130386 5 6 -0.000217681 0.001030727 -0.000140971 6 6 -0.000421355 0.000588063 -0.000768589 7 1 0.000130614 0.000302545 0.000195529 8 7 -0.001466268 -0.002102008 0.000758757 9 8 0.001160544 0.000588677 0.000328776 10 8 0.000738005 0.000482774 -0.001547709 11 1 -0.000314691 -0.000627031 0.000132421 12 1 0.000123397 -0.000194096 -0.000219986 13 17 0.000694940 0.000039901 -0.001589169 14 1 -0.000178578 0.000841527 -0.000373063 15 7 -0.002363089 0.003135227 -0.005395469 16 8 0.001330510 -0.001302419 0.003485021 17 8 0.000345570 -0.000743583 0.002749908 ------------------------------------------------------------------- Cartesian Forces: Max 0.006189474 RMS 0.001724821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003465034 RMS 0.000989316 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 8 6 9 10 DE= -6.73D-04 DEPred=-8.04D-04 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 1.7838D-01 6.7608D-01 Trust test= 8.37D-01 RLast= 2.25D-01 DXMaxT set to 1.78D-01 ITU= 1 0 -1 -1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00462 0.00509 0.01242 0.01476 Eigenvalues --- 0.01531 0.02144 0.02651 0.02697 0.02973 Eigenvalues --- 0.03920 0.04729 0.07112 0.08122 0.10126 Eigenvalues --- 0.12009 0.15318 0.16082 0.16096 0.18345 Eigenvalues --- 0.20161 0.22383 0.23204 0.24002 0.24550 Eigenvalues --- 0.24984 0.25208 0.25386 0.25513 0.29653 Eigenvalues --- 0.30065 0.30652 0.31994 0.33294 0.33358 Eigenvalues --- 0.33371 0.33929 0.39843 0.50223 0.53684 Eigenvalues --- 0.56727 0.91868 0.94126 0.94631 0.96140 RFO step: Lambda=-5.49474417D-04 EMin= 2.22265887D-03 Quartic linear search produced a step of -0.09933. Iteration 1 RMS(Cart)= 0.03366854 RMS(Int)= 0.00080516 Iteration 2 RMS(Cart)= 0.00090182 RMS(Int)= 0.00011739 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00011739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81109 -0.00168 0.00101 -0.01277 -0.01188 2.79921 R2 2.78826 0.00001 0.00132 -0.00623 -0.00497 2.78329 R3 2.07608 -0.00029 -0.00022 -0.00025 -0.00047 2.07560 R4 3.15728 0.00078 -0.00716 0.03530 0.02814 3.18542 R5 2.61564 0.00143 0.00055 -0.00066 -0.00016 2.61548 R6 3.19722 -0.00137 -0.00096 -0.00191 -0.00287 3.19435 R7 2.63992 0.00120 0.00015 0.00267 0.00288 2.64280 R8 2.05101 -0.00023 -0.00012 -0.00046 -0.00058 2.05043 R9 2.67508 0.00096 0.00126 -0.00231 -0.00092 2.67415 R10 2.05441 -0.00017 -0.00003 -0.00083 -0.00085 2.05355 R11 2.56510 0.00052 -0.00052 0.00349 0.00304 2.56813 R12 2.81557 0.00077 -0.00005 0.00245 0.00239 2.81796 R13 2.05353 -0.00021 -0.00007 -0.00077 -0.00084 2.05269 R14 2.30940 0.00108 0.00041 -0.00077 -0.00036 2.30904 R15 2.30496 0.00147 0.00035 -0.00036 -0.00001 2.30495 R16 2.27982 -0.00347 0.00019 -0.00454 -0.00436 2.27546 R17 2.26978 0.00102 0.00127 -0.00458 -0.00331 2.26648 A1 2.03284 0.00076 -0.00029 0.00549 0.00475 2.03759 A2 1.92437 0.00079 0.00028 0.01176 0.01194 1.93631 A3 1.98455 -0.00297 -0.00251 -0.01149 -0.01387 1.97069 A4 1.93352 -0.00014 -0.00022 0.00981 0.00958 1.94309 A5 1.84021 0.00128 0.00032 -0.00325 -0.00278 1.83743 A6 1.72255 0.00014 0.00285 -0.01619 -0.01334 1.70921 A7 2.10967 0.00039 0.00050 0.00097 0.00087 2.11055 A8 2.06607 -0.00187 -0.00096 -0.00377 -0.00463 2.06144 A9 2.10741 0.00149 0.00045 0.00301 0.00356 2.11097 A10 2.08663 -0.00072 -0.00051 0.00015 -0.00063 2.08600 A11 2.09787 0.00051 0.00028 0.00140 0.00181 2.09969 A12 2.09862 0.00021 0.00022 -0.00150 -0.00114 2.09748 A13 2.11855 -0.00010 0.00018 -0.00120 -0.00111 2.11743 A14 2.10566 -0.00013 0.00011 -0.00037 -0.00021 2.10545 A15 2.05890 0.00022 -0.00028 0.00162 0.00138 2.06028 A16 2.12644 0.00002 0.00038 -0.00130 -0.00103 2.12541 A17 2.07111 -0.00017 -0.00052 0.00124 0.00075 2.07186 A18 2.08522 0.00015 0.00015 0.00035 0.00052 2.08575 A19 2.09024 -0.00030 -0.00023 -0.00071 -0.00124 2.08900 A20 2.07694 0.00025 -0.00027 0.00293 0.00277 2.07972 A21 2.11565 0.00005 0.00049 -0.00191 -0.00130 2.11435 A22 2.02380 -0.00004 -0.00022 0.00115 0.00090 2.02469 A23 2.02696 0.00083 0.00027 0.00217 0.00241 2.02937 A24 2.23232 -0.00076 -0.00005 -0.00312 -0.00319 2.22912 A25 1.95940 -0.00082 0.00070 -0.00695 -0.00613 1.95327 A26 2.03827 -0.00262 -0.00009 -0.00798 -0.00795 2.03032 A27 2.28551 0.00344 -0.00098 0.01488 0.01403 2.29954 D1 0.06464 -0.00105 -0.00080 -0.06836 -0.06921 -0.00456 D2 -3.08533 -0.00061 0.00136 -0.03924 -0.03799 -3.12332 D3 2.28687 0.00011 -0.00110 -0.03931 -0.04036 2.24651 D4 -0.86310 0.00056 0.00106 -0.01020 -0.00915 -0.87225 D5 -2.08066 -0.00088 0.00115 -0.05837 -0.05722 -2.13788 D6 1.05255 -0.00044 0.00331 -0.02926 -0.02601 1.02655 D7 -0.03825 0.00113 -0.00002 0.04769 0.04769 0.00944 D8 3.13145 0.00111 0.00005 0.03545 0.03554 -3.11619 D9 -2.25597 -0.00050 0.00004 0.01755 0.01758 -2.23839 D10 0.91374 -0.00052 0.00011 0.00531 0.00543 0.91917 D11 2.18039 -0.00121 -0.00328 0.03367 0.03038 2.21076 D12 -0.93309 -0.00122 -0.00321 0.02143 0.01822 -0.91487 D13 -3.01963 -0.00022 -0.00440 -0.06350 -0.06806 -3.08769 D14 0.11922 -0.00018 0.00408 -0.07974 -0.07582 0.04339 D15 1.01593 -0.00011 -0.00254 -0.05998 -0.06241 0.95351 D16 -2.12842 -0.00007 0.00595 -0.07622 -0.07017 -2.19859 D17 -0.98238 -0.00040 -0.00348 -0.06357 -0.06699 -1.04937 D18 2.15646 -0.00035 0.00500 -0.07981 -0.07475 2.08171 D19 -0.03811 0.00043 0.00113 0.05001 0.05111 0.01300 D20 3.11542 0.00054 0.00093 0.04532 0.04625 -3.12152 D21 3.11206 -0.00001 -0.00109 0.02024 0.01905 3.13111 D22 -0.01760 0.00010 -0.00129 0.01555 0.01419 -0.00341 D23 -0.01638 0.00020 -0.00065 -0.00932 -0.00997 -0.02635 D24 3.11114 0.00037 0.00100 -0.00460 -0.00355 3.10759 D25 3.11327 0.00010 -0.00045 -0.00460 -0.00510 3.10817 D26 -0.04239 0.00026 0.00121 0.00012 0.00132 -0.04107 D27 0.04363 -0.00014 -0.00018 -0.01140 -0.01152 0.03212 D28 -3.12895 -0.00010 0.00046 -0.00078 -0.00024 -3.12919 D29 -3.08425 -0.00031 -0.00180 -0.01599 -0.01777 -3.10202 D30 0.02635 -0.00026 -0.00115 -0.00536 -0.00649 0.01986 D31 -0.01358 -0.00058 0.00051 -0.01007 -0.00947 -0.02305 D32 3.09926 -0.00056 0.00043 0.00254 0.00300 3.10226 D33 -3.12393 -0.00062 -0.00013 -0.02079 -0.02084 3.13842 D34 -0.01109 -0.00060 -0.00021 -0.00819 -0.00837 -0.01946 D35 0.00747 -0.00079 -0.00920 0.01797 0.00877 0.01624 D36 3.13403 0.00075 -0.00732 0.03089 0.02356 -3.12559 D37 3.11882 -0.00075 -0.00857 0.02831 0.01975 3.13857 D38 -0.03781 0.00079 -0.00669 0.04123 0.03454 -0.00326 Item Value Threshold Converged? Maximum Force 0.003465 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.193578 0.001800 NO RMS Displacement 0.033631 0.001200 NO Predicted change in Energy=-3.020719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094122 -0.107584 0.154780 2 6 0 0.127165 -0.013615 1.632704 3 6 0 1.311243 -0.180113 2.329724 4 6 0 2.495586 -0.425159 1.627501 5 6 0 2.504460 -0.538216 0.216951 6 6 0 1.374531 -0.378170 -0.520964 7 1 0 1.399673 -0.431299 -1.605609 8 7 0 3.797840 -0.816069 -0.471268 9 8 0 4.773252 -0.945450 0.253200 10 8 0 3.757453 -0.887499 -1.688231 11 1 0 3.440582 -0.527385 2.154222 12 1 0 1.320612 -0.127678 3.413455 13 17 0 -1.327717 0.269162 2.445558 14 1 0 -0.687715 -0.804073 -0.176935 15 7 0 -0.509152 1.285412 -0.578049 16 8 0 -0.583939 1.167638 -1.774062 17 8 0 -0.792833 2.191663 0.154561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481278 0.000000 3 C 2.493397 1.384052 0.000000 4 C 2.834924 2.403916 1.398511 0.000000 5 C 2.449294 2.816221 2.452716 1.415102 0.000000 6 C 1.472853 2.515375 2.858261 2.423814 1.358997 7 H 2.215451 3.504341 3.944332 3.413804 2.133942 8 N 3.822488 4.306331 3.799100 2.500702 1.491201 9 O 4.754573 4.935329 4.108917 2.710566 2.305335 10 O 4.174320 4.997127 4.756921 3.577729 2.306882 11 H 3.920816 3.393328 2.164598 1.086694 2.151619 12 H 3.481903 2.146718 1.085039 2.158400 3.433319 13 Cl 2.722357 1.690377 2.679436 3.971013 4.506011 14 H 1.098363 2.136270 3.266268 3.678719 3.227353 15 N 1.685650 2.641931 3.730515 4.101092 3.611025 16 O 2.409644 3.675198 4.716906 4.857067 4.051207 17 O 2.464392 2.809724 3.844969 4.453202 4.281154 6 7 8 9 10 6 C 0.000000 7 H 1.086236 0.000000 8 N 2.463057 2.680668 0.000000 9 O 3.531635 3.885944 1.221893 0.000000 10 O 2.701897 2.402930 1.219726 2.191885 0.000000 11 H 3.383409 4.279120 2.665365 2.358956 3.872278 12 H 3.942754 5.028860 4.658499 4.751493 5.704623 13 Cl 4.064657 4.933686 5.996410 6.595721 6.654700 14 H 2.133684 2.556806 4.495218 5.479705 4.695796 15 N 2.513767 2.765247 4.793517 5.794093 4.915075 16 O 2.792020 2.553369 4.983207 6.105279 4.804023 17 O 3.428971 3.845154 5.523803 6.390032 5.795017 11 12 13 14 15 11 H 0.000000 12 H 2.497940 0.000000 13 Cl 4.843144 2.847447 0.000000 14 H 4.749073 4.169148 2.904980 0.000000 15 N 5.133414 4.612695 3.293176 2.135117 0.000000 16 O 5.873780 5.675868 4.377859 2.539532 1.204122 17 O 5.414210 4.523978 3.038219 3.015854 1.199368 16 17 16 O 0.000000 17 O 2.193593 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744003 0.414722 -0.596716 2 6 0 -1.177067 -0.941353 -0.187203 3 6 0 -0.258358 -1.879710 0.249900 4 6 0 1.095779 -1.537410 0.320440 5 6 0 1.552827 -0.258325 -0.076502 6 6 0 0.697169 0.705305 -0.507941 7 1 0 1.054935 1.695336 -0.775800 8 7 0 3.011628 0.039087 0.007891 9 8 0 3.721897 -0.871657 0.406747 10 8 0 3.354474 1.160159 -0.328837 11 1 0 1.828356 -2.249525 0.690748 12 1 0 -0.584372 -2.876052 0.529772 13 17 0 -2.820349 -1.320931 -0.300867 14 1 0 -1.143178 0.671949 -1.587117 15 7 0 -1.498837 1.638363 0.283251 16 8 0 -1.179229 2.732896 -0.103734 17 8 0 -2.246821 1.285175 1.151734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1781626 0.4748792 0.3595013 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 876.3711878013 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.54D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.001447 0.001740 -0.002263 Ang= -0.37 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08730391 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001104973 -0.000578048 -0.000873447 2 6 -0.001823369 -0.001022221 0.000614270 3 6 0.001762143 0.000394030 0.001149684 4 6 0.000081436 -0.000120149 0.000404239 5 6 -0.000840161 0.000512880 -0.000842576 6 6 0.000838668 -0.001426278 0.000071257 7 1 0.000021791 -0.000024695 -0.000014594 8 7 -0.000788216 0.000708126 0.000349549 9 8 0.000849590 -0.000180776 0.001140591 10 8 -0.000294719 -0.000229360 -0.001493939 11 1 -0.000049788 -0.000439718 0.000221058 12 1 0.000078078 0.000643844 -0.000088720 13 17 -0.000032250 -0.000373386 0.000206228 14 1 -0.000094459 0.000339540 -0.000062843 15 7 -0.000555291 -0.000248735 -0.002819880 16 8 0.000032878 0.000616831 0.001505549 17 8 -0.000291304 0.001428113 0.000533575 ------------------------------------------------------------------- Cartesian Forces: Max 0.002819880 RMS 0.000843542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002113678 RMS 0.000546884 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 6 9 10 11 DE= -1.95D-04 DEPred=-3.02D-04 R= 6.47D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 3.0000D-01 7.1684D-01 Trust test= 6.47D-01 RLast= 2.39D-01 DXMaxT set to 3.00D-01 ITU= 1 1 0 -1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00217 0.00486 0.00769 0.01296 0.01472 Eigenvalues --- 0.01535 0.02137 0.02499 0.02737 0.02935 Eigenvalues --- 0.03347 0.04824 0.07178 0.07754 0.10048 Eigenvalues --- 0.10921 0.15312 0.16076 0.16093 0.17933 Eigenvalues --- 0.20095 0.22441 0.23103 0.24267 0.24546 Eigenvalues --- 0.24931 0.25117 0.25365 0.26329 0.29355 Eigenvalues --- 0.30100 0.31974 0.32060 0.33313 0.33367 Eigenvalues --- 0.33378 0.33940 0.39615 0.50052 0.53648 Eigenvalues --- 0.57118 0.92008 0.93937 0.94653 0.96122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-1.92726736D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.82737 0.17263 Iteration 1 RMS(Cart)= 0.01860761 RMS(Int)= 0.00014846 Iteration 2 RMS(Cart)= 0.00021759 RMS(Int)= 0.00002896 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79921 0.00168 0.00205 -0.00140 0.00061 2.79982 R2 2.78329 0.00031 0.00086 -0.00272 -0.00187 2.78142 R3 2.07560 -0.00013 0.00008 -0.00019 -0.00011 2.07549 R4 3.18542 0.00211 -0.00486 0.02360 0.01875 3.20416 R5 2.61548 0.00166 0.00003 0.00294 0.00294 2.61842 R6 3.19435 0.00006 0.00050 0.00004 0.00053 3.19488 R7 2.64280 -0.00016 -0.00050 0.00036 -0.00013 2.64267 R8 2.05043 -0.00006 0.00010 -0.00015 -0.00005 2.05038 R9 2.67415 0.00075 0.00016 -0.00124 -0.00105 2.67310 R10 2.05355 0.00011 0.00015 0.00018 0.00033 2.05388 R11 2.56813 -0.00069 -0.00052 0.00039 -0.00011 2.56803 R12 2.81796 -0.00026 -0.00041 -0.00009 -0.00051 2.81745 R13 2.05269 0.00002 0.00014 -0.00005 0.00010 2.05279 R14 2.30904 0.00137 0.00006 0.00062 0.00068 2.30973 R15 2.30495 0.00151 0.00000 0.00110 0.00110 2.30605 R16 2.27546 -0.00156 0.00075 -0.00314 -0.00239 2.27307 R17 2.26648 0.00147 0.00057 -0.00170 -0.00113 2.26535 A1 2.03759 -0.00012 -0.00082 0.00185 0.00097 2.03856 A2 1.93631 -0.00001 -0.00206 0.00411 0.00209 1.93840 A3 1.97069 -0.00006 0.00239 -0.00438 -0.00197 1.96872 A4 1.94309 -0.00006 -0.00165 0.00432 0.00271 1.94580 A5 1.83743 0.00034 0.00048 0.00143 0.00195 1.83938 A6 1.70921 -0.00005 0.00230 -0.00946 -0.00718 1.70203 A7 2.11055 -0.00020 -0.00015 -0.00064 -0.00093 2.10961 A8 2.06144 0.00038 0.00080 -0.00025 0.00061 2.06205 A9 2.11097 -0.00018 -0.00061 0.00108 0.00052 2.11149 A10 2.08600 -0.00032 0.00011 -0.00090 -0.00088 2.08512 A11 2.09969 0.00013 -0.00031 0.00065 0.00038 2.10007 A12 2.09748 0.00020 0.00020 0.00023 0.00047 2.09795 A13 2.11743 0.00005 0.00019 -0.00019 -0.00002 2.11741 A14 2.10545 -0.00018 0.00004 -0.00125 -0.00120 2.10424 A15 2.06028 0.00013 -0.00024 0.00145 0.00122 2.06150 A16 2.12541 0.00066 0.00018 0.00126 0.00143 2.12684 A17 2.07186 -0.00037 -0.00013 -0.00058 -0.00070 2.07116 A18 2.08575 -0.00029 -0.00009 -0.00071 -0.00079 2.08495 A19 2.08900 -0.00005 0.00021 -0.00119 -0.00104 2.08796 A20 2.07972 0.00005 -0.00048 0.00193 0.00145 2.08117 A21 2.11435 -0.00000 0.00022 -0.00089 -0.00066 2.11369 A22 2.02469 -0.00045 -0.00016 -0.00185 -0.00200 2.02270 A23 2.02937 -0.00003 -0.00042 0.00038 -0.00003 2.02933 A24 2.22912 0.00047 0.00055 0.00147 0.00203 2.23116 A25 1.95327 0.00036 0.00106 -0.00289 -0.00184 1.95143 A26 2.03032 0.00033 0.00137 -0.00447 -0.00310 2.02721 A27 2.29954 -0.00068 -0.00242 0.00727 0.00484 2.30438 D1 -0.00456 0.00057 0.01195 0.03022 0.04219 0.03762 D2 -3.12332 0.00036 0.00656 0.02088 0.02748 -3.09584 D3 2.24651 0.00036 0.00697 0.04203 0.04898 2.29549 D4 -0.87225 0.00015 0.00158 0.03269 0.03427 -0.83798 D5 -2.13788 0.00025 0.00988 0.03050 0.04038 -2.09750 D6 1.02655 0.00005 0.00449 0.02116 0.02567 1.05222 D7 0.00944 -0.00038 -0.00823 -0.01714 -0.02539 -0.01595 D8 -3.11619 -0.00016 -0.00613 -0.00648 -0.01263 -3.12883 D9 -2.23839 -0.00019 -0.00304 -0.02889 -0.03191 -2.27029 D10 0.91917 0.00003 -0.00094 -0.01823 -0.01915 0.90002 D11 2.21076 -0.00027 -0.00524 -0.02045 -0.02569 2.18507 D12 -0.91487 -0.00005 -0.00315 -0.00980 -0.01294 -0.92781 D13 -3.08769 -0.00004 0.01175 -0.02181 -0.01009 -3.09778 D14 0.04339 0.00018 0.01309 -0.02979 -0.01673 0.02666 D15 0.95351 -0.00010 0.01077 -0.02227 -0.01147 0.94204 D16 -2.19859 0.00012 0.01211 -0.03025 -0.01811 -2.21670 D17 -1.04937 -0.00010 0.01156 -0.02386 -0.01230 -1.06167 D18 2.08171 0.00011 0.01290 -0.03184 -0.01894 2.06278 D19 0.01300 -0.00050 -0.00882 -0.02772 -0.03652 -0.02353 D20 -3.12152 -0.00046 -0.00798 -0.02480 -0.03278 3.12889 D21 3.13111 -0.00028 -0.00329 -0.01814 -0.02140 3.10971 D22 -0.00341 -0.00024 -0.00245 -0.01522 -0.01765 -0.02106 D23 -0.02635 0.00025 0.00172 0.01179 0.01352 -0.01283 D24 3.10759 0.00031 0.00061 0.01243 0.01304 3.12063 D25 3.10817 0.00020 0.00088 0.00887 0.00978 3.11795 D26 -0.04107 0.00026 -0.00023 0.00951 0.00929 -0.03178 D27 0.03212 -0.00004 0.00199 0.00128 0.00326 0.03537 D28 -3.12919 -0.00008 0.00004 -0.00023 -0.00020 -3.12940 D29 -3.10202 -0.00010 0.00307 0.00067 0.00374 -3.09828 D30 0.01986 -0.00014 0.00112 -0.00084 0.00028 0.02014 D31 -0.02305 0.00013 0.00163 0.00216 0.00377 -0.01928 D32 3.10226 -0.00009 -0.00052 -0.00869 -0.00921 3.09305 D33 3.13842 0.00017 0.00360 0.00367 0.00725 -3.13752 D34 -0.01946 -0.00005 0.00144 -0.00717 -0.00573 -0.02519 D35 0.01624 0.00012 -0.00151 0.01456 0.01304 0.02928 D36 -3.12559 -0.00017 -0.00407 0.01825 0.01418 -3.11141 D37 3.13857 0.00009 -0.00341 0.01311 0.00970 -3.13492 D38 -0.00326 -0.00020 -0.00596 0.01680 0.01083 0.00757 Item Value Threshold Converged? Maximum Force 0.002114 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.089596 0.001800 NO RMS Displacement 0.018617 0.001200 NO Predicted change in Energy=-9.809389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092894 -0.114589 0.152878 2 6 0 0.122624 -0.031477 1.631848 3 6 0 1.313023 -0.167474 2.327812 4 6 0 2.496539 -0.414244 1.624935 5 6 0 2.501826 -0.543513 0.216318 6 6 0 1.370615 -0.394760 -0.521893 7 1 0 1.396568 -0.452329 -1.606343 8 7 0 3.794940 -0.822040 -0.471546 9 8 0 4.769113 -0.951166 0.255240 10 8 0 3.754809 -0.892707 -1.689145 11 1 0 3.443234 -0.504647 2.151128 12 1 0 1.326335 -0.093346 3.410210 13 17 0 -1.337334 0.221750 2.445929 14 1 0 -0.699722 -0.793959 -0.188424 15 7 0 -0.498744 1.298985 -0.572884 16 8 0 -0.560739 1.194636 -1.769603 17 8 0 -0.790817 2.192444 0.171076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481602 0.000000 3 C 2.494364 1.385609 0.000000 4 C 2.834476 2.404585 1.398442 0.000000 5 C 2.447643 2.815406 2.452156 1.414546 0.000000 6 C 1.471863 2.515563 2.859334 2.424243 1.358941 7 H 2.215512 3.505130 3.945339 3.413582 2.133542 8 N 3.820411 4.305248 3.797996 2.499475 1.490932 9 O 4.751565 4.932620 4.105397 2.707202 2.303972 10 O 4.172306 4.996347 4.756493 3.577051 2.307096 11 H 3.920450 3.394111 2.163955 1.086868 2.152034 12 H 3.483108 2.148329 1.085014 2.158601 3.432983 13 Cl 2.723373 1.690659 2.681388 3.972040 4.505102 14 H 1.098304 2.137995 3.282541 3.694393 3.236735 15 N 1.695570 2.648976 3.721161 4.091123 3.608471 16 O 2.416037 3.679702 4.706924 4.843380 4.042814 17 O 2.470562 2.813193 3.827122 4.440184 4.281238 6 7 8 9 10 6 C 0.000000 7 H 1.086287 0.000000 8 N 2.462206 2.678925 0.000000 9 O 3.530342 3.884378 1.222254 0.000000 10 O 2.700891 2.400435 1.220308 2.193824 0.000000 11 H 3.384208 4.279038 2.665118 2.356210 3.872384 12 H 3.943886 5.029871 4.657578 4.747885 5.704374 13 Cl 4.064608 4.934523 5.995114 6.592689 6.653629 14 H 2.134679 2.553750 4.503658 5.489054 4.701570 15 N 2.523069 2.779811 4.790067 5.787858 4.913478 16 O 2.795190 2.563240 4.972310 6.091944 4.794521 17 O 3.441746 3.865061 5.525327 6.387659 5.800111 11 12 13 14 15 11 H 0.000000 12 H 2.497142 0.000000 13 Cl 4.844418 2.850308 0.000000 14 H 4.766685 4.188786 2.894483 0.000000 15 N 5.119817 4.597231 3.313140 2.137432 0.000000 16 O 5.855893 5.661307 4.395488 2.544397 1.202858 17 O 5.396488 4.494346 3.058965 3.009342 1.198771 16 17 16 O 0.000000 17 O 2.194263 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743866 0.415089 -0.599875 2 6 0 -1.180595 -0.939411 -0.187875 3 6 0 -0.267171 -1.867741 0.285169 4 6 0 1.088247 -1.529200 0.347415 5 6 0 1.549736 -0.261427 -0.077694 6 6 0 0.698649 0.698207 -0.526554 7 1 0 1.061146 1.682828 -0.807868 8 7 0 3.009591 0.031271 -0.000057 9 8 0 3.715828 -0.880072 0.405638 10 8 0 3.355626 1.148850 -0.347086 11 1 0 1.817423 -2.236618 0.733609 12 1 0 -0.598453 -2.853221 0.595553 13 17 0 -2.821494 -1.323670 -0.322498 14 1 0 -1.156602 0.681090 -1.582302 15 7 0 -1.490189 1.646682 0.295188 16 8 0 -1.160028 2.738816 -0.085737 17 8 0 -2.244417 1.291096 1.156438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1733078 0.4749491 0.3599851 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 875.9765990134 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.62D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000703 0.000037 0.001254 Ang= 0.16 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08742382 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032736 -0.002837589 -0.000194249 2 6 -0.000233758 0.000428293 0.000239756 3 6 0.000597987 0.000219956 0.000509585 4 6 -0.000022138 0.000347004 0.001088217 5 6 -0.000583666 0.000160137 -0.001358393 6 6 0.000703155 0.000064612 0.000131005 7 1 -0.000009145 -0.000095885 0.000062157 8 7 -0.000969126 0.000710013 0.000393392 9 8 0.000884141 -0.000256721 0.000247509 10 8 0.000177720 -0.000352705 -0.000596676 11 1 -0.000121548 -0.000327533 0.000013089 12 1 -0.000048998 -0.000031226 -0.000055837 13 17 0.000125889 -0.000074493 -0.000075913 14 1 0.000070161 0.000483822 -0.000036890 15 7 -0.000568581 -0.000543620 -0.001749574 16 8 0.000120792 0.000786313 0.001140303 17 8 -0.000155620 0.001319624 0.000242517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837589 RMS 0.000685281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001668693 RMS 0.000388144 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 6 9 10 11 12 DE= -1.20D-04 DEPred=-9.81D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 5.0454D-01 3.9994D-01 Trust test= 1.22D+00 RLast= 1.33D-01 DXMaxT set to 4.00D-01 ITU= 1 1 1 0 -1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00219 0.00480 0.00622 0.01366 0.01469 Eigenvalues --- 0.01578 0.02090 0.02537 0.02638 0.02759 Eigenvalues --- 0.03204 0.05376 0.07321 0.08091 0.09964 Eigenvalues --- 0.10198 0.15303 0.16063 0.16088 0.17519 Eigenvalues --- 0.20039 0.22446 0.23099 0.24035 0.24548 Eigenvalues --- 0.24888 0.25096 0.25345 0.26679 0.29189 Eigenvalues --- 0.30064 0.31984 0.32599 0.33300 0.33361 Eigenvalues --- 0.33381 0.34277 0.38971 0.49332 0.53683 Eigenvalues --- 0.57240 0.91163 0.92269 0.94435 0.94837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-1.15490928D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77059 -0.66667 -0.10392 Iteration 1 RMS(Cart)= 0.01428772 RMS(Int)= 0.00012678 Iteration 2 RMS(Cart)= 0.00014716 RMS(Int)= 0.00004244 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79982 0.00060 -0.00076 -0.00045 -0.00124 2.79858 R2 2.78142 0.00019 -0.00196 -0.00130 -0.00326 2.77816 R3 2.07549 -0.00034 -0.00014 -0.00131 -0.00144 2.07405 R4 3.20416 0.00167 0.01737 0.01856 0.03593 3.24009 R5 2.61842 0.00046 0.00225 -0.00093 0.00129 2.61971 R6 3.19488 -0.00016 0.00011 -0.00041 -0.00030 3.19458 R7 2.64267 -0.00017 0.00020 -0.00013 0.00008 2.64275 R8 2.05038 -0.00006 -0.00010 -0.00017 -0.00027 2.05011 R9 2.67310 0.00115 -0.00090 0.00141 0.00053 2.67364 R10 2.05388 -0.00007 0.00017 -0.00049 -0.00032 2.05356 R11 2.56803 -0.00045 0.00023 -0.00010 0.00016 2.56819 R12 2.81745 0.00004 -0.00014 0.00040 0.00025 2.81771 R13 2.05279 -0.00006 -0.00001 -0.00034 -0.00035 2.05243 R14 2.30973 0.00088 0.00049 0.00066 0.00115 2.31087 R15 2.30605 0.00061 0.00085 0.00026 0.00110 2.30715 R16 2.27307 -0.00121 -0.00229 -0.00236 -0.00465 2.26842 R17 2.26535 0.00117 -0.00121 -0.00030 -0.00151 2.26384 A1 2.03856 -0.00004 0.00124 -0.00020 0.00085 2.03941 A2 1.93840 0.00018 0.00285 0.00663 0.00934 1.94774 A3 1.96872 -0.00049 -0.00296 -0.00673 -0.00966 1.95907 A4 1.94580 0.00010 0.00308 0.00731 0.01031 1.95611 A5 1.83938 0.00019 0.00122 -0.00390 -0.00264 1.83674 A6 1.70203 0.00006 -0.00692 -0.00456 -0.01144 1.69059 A7 2.10961 0.00017 -0.00063 0.00128 0.00048 2.11009 A8 2.06205 -0.00009 -0.00001 -0.00076 -0.00073 2.06132 A9 2.11149 -0.00008 0.00077 -0.00053 0.00028 2.11177 A10 2.08512 -0.00025 -0.00074 -0.00051 -0.00137 2.08375 A11 2.10007 0.00008 0.00048 0.00033 0.00085 2.10092 A12 2.09795 0.00017 0.00024 0.00011 0.00038 2.09833 A13 2.11741 -0.00000 -0.00013 -0.00056 -0.00075 2.11666 A14 2.10424 -0.00002 -0.00095 0.00031 -0.00063 2.10362 A15 2.06150 0.00002 0.00109 0.00030 0.00140 2.06291 A16 2.12684 0.00017 0.00100 0.00032 0.00130 2.12814 A17 2.07116 -0.00008 -0.00046 0.00016 -0.00030 2.07086 A18 2.08495 -0.00009 -0.00056 -0.00035 -0.00091 2.08404 A19 2.08796 -0.00004 -0.00093 -0.00007 -0.00106 2.08690 A20 2.08117 0.00004 0.00140 0.00089 0.00230 2.08346 A21 2.11369 0.00001 -0.00065 -0.00076 -0.00140 2.11229 A22 2.02270 0.00035 -0.00145 0.00273 0.00128 2.02398 A23 2.02933 0.00012 0.00022 0.00035 0.00056 2.02990 A24 2.23116 -0.00046 0.00123 -0.00307 -0.00185 2.22931 A25 1.95143 0.00049 -0.00205 0.00111 -0.00096 1.95048 A26 2.02721 0.00043 -0.00322 0.00135 -0.00188 2.02533 A27 2.30438 -0.00091 0.00519 -0.00237 0.00280 2.30718 D1 0.03762 -0.00013 0.02532 -0.00785 0.01746 0.05509 D2 -3.09584 -0.00009 0.01723 -0.00721 0.01001 -3.08583 D3 2.29549 0.00016 0.03355 0.00896 0.04256 2.33805 D4 -0.83798 0.00019 0.02546 0.00960 0.03511 -0.80287 D5 -2.09750 0.00006 0.02517 0.00353 0.02868 -2.06882 D6 1.05222 0.00010 0.01708 0.00418 0.02123 1.07345 D7 -0.01595 0.00016 -0.01461 0.00417 -0.01042 -0.02637 D8 -3.12883 0.00017 -0.00604 0.00138 -0.00464 -3.13347 D9 -2.27029 -0.00017 -0.02276 -0.01236 -0.03514 -2.30543 D10 0.90002 -0.00016 -0.01420 -0.01515 -0.02936 0.87065 D11 2.18507 -0.00036 -0.01664 -0.00812 -0.02475 2.16032 D12 -0.92781 -0.00035 -0.00808 -0.01091 -0.01897 -0.94678 D13 -3.09778 -0.00032 -0.01485 -0.00376 -0.01867 -3.11645 D14 0.02666 0.00011 -0.02077 0.00065 -0.02018 0.00648 D15 0.94204 -0.00007 -0.01533 0.00406 -0.01125 0.93079 D16 -2.21670 0.00036 -0.02125 0.00848 -0.01276 -2.22946 D17 -1.06167 -0.00025 -0.01644 -0.00105 -0.01745 -1.07912 D18 2.06278 0.00018 -0.02236 0.00336 -0.01896 2.04381 D19 -0.02353 0.00001 -0.02283 0.00613 -0.01669 -0.04021 D20 3.12889 0.00011 -0.02045 0.01372 -0.00672 3.12217 D21 3.10971 -0.00002 -0.01451 0.00547 -0.00903 3.10068 D22 -0.02106 0.00007 -0.01212 0.01306 0.00094 -0.02011 D23 -0.01283 0.00010 0.00938 -0.00058 0.00881 -0.00402 D24 3.12063 0.00020 0.00968 0.00737 0.01704 3.13767 D25 3.11795 0.00000 0.00700 -0.00816 -0.00114 3.11681 D26 -0.03178 0.00011 0.00730 -0.00021 0.00709 -0.02469 D27 0.03537 -0.00007 0.00131 -0.00320 -0.00190 0.03347 D28 -3.12940 -0.00003 -0.00018 0.00336 0.00318 -3.12622 D29 -3.09828 -0.00017 0.00103 -0.01096 -0.00993 -3.10821 D30 0.02014 -0.00014 -0.00046 -0.00440 -0.00486 0.01528 D31 -0.01928 -0.00006 0.00192 0.00115 0.00305 -0.01623 D32 3.09305 -0.00007 -0.00678 0.00401 -0.00276 3.09029 D33 -3.13752 -0.00009 0.00342 -0.00547 -0.00207 -3.13958 D34 -0.02519 -0.00010 -0.00528 -0.00260 -0.00788 -0.03307 D35 0.02928 0.00010 0.01096 -0.00899 0.00197 0.03125 D36 -3.11141 -0.00030 0.01338 -0.01438 -0.00101 -3.11242 D37 -3.13492 0.00013 0.00952 -0.00258 0.00694 -3.12798 D38 0.00757 -0.00027 0.01194 -0.00797 0.00396 0.01154 Item Value Threshold Converged? Maximum Force 0.001669 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.052917 0.001800 NO RMS Displacement 0.014295 0.001200 NO Predicted change in Energy=-5.849308D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091577 -0.129483 0.152489 2 6 0 0.120922 -0.044088 1.630680 3 6 0 1.314452 -0.157106 2.326748 4 6 0 2.498249 -0.402770 1.623879 5 6 0 2.500963 -0.543078 0.216029 6 6 0 1.367665 -0.408885 -0.521929 7 1 0 1.394599 -0.472702 -1.605818 8 7 0 3.793665 -0.823871 -0.471979 9 8 0 4.770436 -0.947319 0.253327 10 8 0 3.752032 -0.905469 -1.689430 11 1 0 3.444708 -0.491089 2.150499 12 1 0 1.328499 -0.075294 3.408439 13 17 0 -1.341922 0.193970 2.443828 14 1 0 -0.713232 -0.788176 -0.198221 15 7 0 -0.493654 1.311380 -0.569461 16 8 0 -0.539897 1.222639 -1.765679 17 8 0 -0.793897 2.192903 0.184136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480946 0.000000 3 C 2.494713 1.386289 0.000000 4 C 2.834034 2.404243 1.398482 0.000000 5 C 2.445453 2.813329 2.451922 1.414828 0.000000 6 C 1.470138 2.514193 2.860277 2.425438 1.359026 7 H 2.215245 3.504409 3.946024 3.413778 2.132632 8 N 3.818062 4.303287 3.797888 2.499610 1.491066 9 O 4.750868 4.932637 4.106987 2.708834 2.305496 10 O 4.170582 4.995004 4.757261 3.578086 2.308089 11 H 3.919987 3.393755 2.163470 1.086698 2.153029 12 H 3.483407 2.149336 1.084871 2.158752 3.432926 13 Cl 2.722090 1.690501 2.682030 3.971817 4.502676 14 H 1.097539 2.143446 3.299276 3.712439 3.250034 15 N 1.714582 2.656241 3.716682 4.086629 3.608841 16 O 2.430300 3.684635 4.700028 4.833362 4.036304 17 O 2.485667 2.816650 3.815556 4.432675 4.282839 6 7 8 9 10 6 C 0.000000 7 H 1.086101 0.000000 8 N 2.461744 2.676645 0.000000 9 O 3.531258 3.883035 1.222862 0.000000 10 O 2.700900 2.398284 1.220892 2.193902 0.000000 11 H 3.385666 4.279393 2.666441 2.359017 3.874431 12 H 3.944694 5.030416 4.657795 4.749957 5.705346 13 Cl 4.062144 4.932812 5.992678 6.592553 6.651387 14 H 2.139809 2.554174 4.515345 5.504529 4.709144 15 N 2.534971 2.796870 4.790606 5.786998 4.918800 16 O 2.801352 2.577209 4.964032 6.081508 4.791169 17 O 3.455456 3.885730 5.529660 6.389647 5.811680 11 12 13 14 15 11 H 0.000000 12 H 2.496726 0.000000 13 Cl 4.844293 2.852039 0.000000 14 H 4.784685 4.205338 2.887956 0.000000 15 N 5.114467 4.589858 3.323864 2.143401 0.000000 16 O 5.843833 5.652170 4.406967 2.555454 1.200396 17 O 5.388522 4.477211 3.066313 3.006583 1.197972 16 17 16 O 0.000000 17 O 2.192648 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741589 0.410582 -0.612801 2 6 0 -1.181191 -0.939093 -0.190510 3 6 0 -0.273042 -1.859783 0.308881 4 6 0 1.083004 -1.523156 0.368662 5 6 0 1.547131 -0.262490 -0.075237 6 6 0 0.699726 0.691647 -0.542653 7 1 0 1.066343 1.671200 -0.835372 8 7 0 3.007972 0.027404 -0.003242 9 8 0 3.714056 -0.880198 0.412805 10 8 0 3.357575 1.138953 -0.367679 11 1 0 1.810328 -2.229330 0.760110 12 1 0 -0.607243 -2.839835 0.632537 13 17 0 -2.820765 -1.324391 -0.335904 14 1 0 -1.169395 0.689215 -1.584365 15 7 0 -1.488050 1.652688 0.303583 16 8 0 -1.146817 2.743216 -0.064194 17 8 0 -2.248656 1.292593 1.156195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1703166 0.4745911 0.3602824 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 875.5316042322 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.68D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000582 0.000158 0.000644 Ang= 0.10 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08750538 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396194 -0.002161458 0.000420707 2 6 0.000225337 0.000653407 -0.000445018 3 6 0.000359890 -0.000234804 -0.000032905 4 6 -0.000391967 -0.000106792 0.001045328 5 6 0.000051914 -0.000010439 -0.001133545 6 6 0.000389916 0.000681793 0.000104749 7 1 -0.000060928 -0.000268869 -0.000030491 8 7 -0.000218502 0.000221836 0.000063190 9 8 0.000027478 0.000016827 0.000020973 10 8 -0.000014513 -0.000102704 0.000090653 11 1 0.000081381 0.000090684 -0.000121645 12 1 -0.000082346 -0.000018426 0.000012182 13 17 -0.000132183 0.000012367 0.000065722 14 1 0.000225008 0.000284535 0.000074960 15 7 -0.000246078 0.000343663 -0.000208565 16 8 0.000183183 -0.000059817 -0.000418608 17 8 -0.000001396 0.000658197 0.000492311 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161458 RMS 0.000454718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000869203 RMS 0.000210913 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 6 9 10 11 12 13 DE= -8.16D-05 DEPred=-5.85D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 6.7261D-01 3.3594D-01 Trust test= 1.39D+00 RLast= 1.12D-01 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 0 -1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00212 0.00400 0.00548 0.01443 0.01490 Eigenvalues --- 0.01574 0.02013 0.02242 0.02618 0.02789 Eigenvalues --- 0.03221 0.05515 0.07352 0.07932 0.09250 Eigenvalues --- 0.10391 0.15439 0.16046 0.16142 0.17940 Eigenvalues --- 0.19927 0.22466 0.22945 0.24377 0.24578 Eigenvalues --- 0.24907 0.25205 0.25451 0.26662 0.29355 Eigenvalues --- 0.30064 0.32021 0.33191 0.33302 0.33367 Eigenvalues --- 0.33480 0.35180 0.39293 0.48839 0.53705 Eigenvalues --- 0.57233 0.90893 0.93745 0.94756 0.96437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-7.48412175D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02808 -1.04667 -0.00697 0.02557 Iteration 1 RMS(Cart)= 0.01640749 RMS(Int)= 0.00017332 Iteration 2 RMS(Cart)= 0.00020788 RMS(Int)= 0.00005979 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79858 -0.00024 -0.00098 -0.00402 -0.00498 2.79361 R2 2.77816 0.00005 -0.00319 -0.00097 -0.00412 2.77403 R3 2.07405 -0.00036 -0.00147 -0.00096 -0.00243 2.07162 R4 3.24009 0.00087 0.03587 0.00667 0.04254 3.28263 R5 2.61971 0.00010 0.00127 0.00020 0.00147 2.62117 R6 3.19458 0.00015 -0.00024 0.00147 0.00122 3.19581 R7 2.64275 -0.00028 0.00001 -0.00017 -0.00020 2.64255 R8 2.05011 0.00001 -0.00026 0.00011 -0.00015 2.04996 R9 2.67364 0.00078 0.00059 0.00048 0.00104 2.67468 R10 2.05356 0.00000 -0.00032 0.00015 -0.00016 2.05340 R11 2.56819 -0.00028 0.00009 0.00019 0.00029 2.56847 R12 2.81771 -0.00028 0.00021 -0.00136 -0.00115 2.81656 R13 2.05243 0.00004 -0.00034 0.00027 -0.00008 2.05236 R14 2.31087 0.00003 0.00118 -0.00059 0.00059 2.31146 R15 2.30715 -0.00008 0.00112 -0.00048 0.00063 2.30778 R16 2.26842 0.00041 -0.00463 0.00103 -0.00360 2.26482 R17 2.26384 0.00079 -0.00145 -0.00027 -0.00172 2.26212 A1 2.03941 0.00014 0.00074 0.00124 0.00176 2.04117 A2 1.94774 0.00004 0.00926 0.00231 0.01128 1.95903 A3 1.95907 -0.00023 -0.00954 -0.00207 -0.01164 1.94743 A4 1.95611 0.00008 0.01030 0.00253 0.01259 1.96869 A5 1.83674 -0.00025 -0.00268 -0.00541 -0.00812 1.82862 A6 1.69059 0.00021 -0.01129 0.00065 -0.01050 1.68010 A7 2.11009 0.00008 0.00049 0.00009 0.00061 2.11071 A8 2.06132 -0.00005 -0.00065 -0.00018 -0.00087 2.06045 A9 2.11177 -0.00003 0.00019 0.00009 0.00024 2.11201 A10 2.08375 -0.00007 -0.00138 0.00022 -0.00119 2.08255 A11 2.10092 -0.00005 0.00082 -0.00036 0.00045 2.10137 A12 2.09833 0.00012 0.00042 0.00036 0.00077 2.09910 A13 2.11666 -0.00001 -0.00074 -0.00043 -0.00122 2.11544 A14 2.10362 0.00014 -0.00062 0.00153 0.00093 2.10454 A15 2.06291 -0.00013 0.00138 -0.00110 0.00029 2.06320 A16 2.12814 -0.00005 0.00133 -0.00052 0.00081 2.12896 A17 2.07086 -0.00006 -0.00031 -0.00024 -0.00057 2.07030 A18 2.08404 0.00011 -0.00093 0.00076 -0.00018 2.08386 A19 2.08690 -0.00007 -0.00104 -0.00018 -0.00115 2.08575 A20 2.08346 0.00002 0.00226 0.00033 0.00256 2.08602 A21 2.11229 0.00005 -0.00139 -0.00004 -0.00147 2.11082 A22 2.02398 -0.00001 0.00133 -0.00135 -0.00002 2.02396 A23 2.02990 0.00001 0.00052 -0.00021 0.00030 2.03020 A24 2.22931 0.00000 -0.00185 0.00157 -0.00028 2.22903 A25 1.95048 -0.00014 -0.00079 -0.00339 -0.00418 1.94630 A26 2.02533 0.00007 -0.00167 -0.00119 -0.00286 2.02247 A27 2.30718 0.00008 0.00243 0.00458 0.00701 2.31420 D1 0.05509 -0.00027 0.01894 -0.00842 0.01049 0.06558 D2 -3.08583 -0.00019 0.01075 -0.00604 0.00469 -3.08114 D3 2.33805 0.00001 0.04387 -0.00117 0.04280 2.38085 D4 -0.80287 0.00010 0.03569 0.00121 0.03700 -0.76587 D5 -2.06882 0.00016 0.03020 -0.00023 0.02993 -2.03889 D6 1.07345 0.00024 0.02202 0.00215 0.02413 1.09758 D7 -0.02637 0.00018 -0.01146 0.00079 -0.01062 -0.03699 D8 -3.13347 0.00011 -0.00545 -0.00305 -0.00844 3.14127 D9 -2.30543 -0.00009 -0.03599 -0.00640 -0.04246 -2.34790 D10 0.87065 -0.00016 -0.02997 -0.01023 -0.04028 0.83037 D11 2.16032 -0.00024 -0.02575 -0.00548 -0.03120 2.12912 D12 -0.94678 -0.00030 -0.01973 -0.00931 -0.02902 -0.97580 D13 -3.11645 -0.00020 -0.01726 0.00021 -0.01702 -3.13347 D14 0.00648 0.00006 -0.01849 0.00051 -0.01795 -0.01147 D15 0.93079 -0.00004 -0.00976 0.00399 -0.00584 0.92496 D16 -2.22946 0.00023 -0.01099 0.00428 -0.00677 -2.23622 D17 -1.07912 -0.00013 -0.01600 0.00247 -0.01350 -1.09262 D18 2.04381 0.00013 -0.01723 0.00276 -0.01443 2.02938 D19 -0.04021 0.00019 -0.01778 0.01090 -0.00686 -0.04708 D20 3.12217 0.00010 -0.00748 -0.00086 -0.00834 3.11384 D21 3.10068 0.00011 -0.00937 0.00845 -0.00089 3.09979 D22 -0.02011 0.00001 0.00093 -0.00331 -0.00236 -0.02248 D23 -0.00402 -0.00000 0.00906 -0.00583 0.00324 -0.00077 D24 3.13767 -0.00012 0.01737 -0.01327 0.00408 -3.14144 D25 3.11681 0.00009 -0.00122 0.00591 0.00471 3.12152 D26 -0.02469 -0.00003 0.00708 -0.00154 0.00554 -0.01915 D27 0.03347 -0.00010 -0.00172 -0.00195 -0.00369 0.02979 D28 -3.12622 -0.00009 0.00327 -0.00223 0.00102 -3.12520 D29 -3.10821 0.00002 -0.00982 0.00533 -0.00450 -3.11271 D30 0.01528 0.00002 -0.00483 0.00504 0.00021 0.01549 D31 -0.01623 0.00000 0.00331 0.00421 0.00749 -0.00873 D32 3.09029 0.00007 -0.00275 0.00812 0.00536 3.09565 D33 -3.13958 0.00000 -0.00173 0.00451 0.00275 -3.13683 D34 -0.03307 0.00007 -0.00778 0.00841 0.00063 -0.03244 D35 0.03125 -0.00002 0.00156 -0.00682 -0.00526 0.02599 D36 -3.11242 -0.00011 -0.00190 -0.00231 -0.00421 -3.11663 D37 -3.12798 -0.00002 0.00645 -0.00711 -0.00067 -3.12864 D38 0.01154 -0.00011 0.00299 -0.00260 0.00038 0.01192 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.057753 0.001800 NO RMS Displacement 0.016451 0.001200 NO Predicted change in Energy=-3.787933D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088271 -0.149351 0.153883 2 6 0 0.117778 -0.058712 1.629121 3 6 0 1.313536 -0.153919 2.325575 4 6 0 2.498122 -0.394951 1.622637 5 6 0 2.498230 -0.544169 0.215146 6 6 0 1.361749 -0.427606 -0.521188 7 1 0 1.387919 -0.503263 -1.604294 8 7 0 3.790901 -0.820640 -0.473353 9 8 0 4.771096 -0.927293 0.250521 10 8 0 3.747017 -0.914910 -1.690144 11 1 0 3.446266 -0.473458 2.147601 12 1 0 1.328309 -0.060531 3.406239 13 17 0 -1.347542 0.171899 2.441304 14 1 0 -0.730845 -0.782442 -0.206690 15 7 0 -0.481393 1.325566 -0.565560 16 8 0 -0.513352 1.247722 -1.761095 17 8 0 -0.780896 2.197624 0.197834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478314 0.000000 3 C 2.493500 1.387066 0.000000 4 C 2.832832 2.403983 1.398378 0.000000 5 C 2.442854 2.810969 2.451470 1.415379 0.000000 6 C 1.467955 2.511449 2.860296 2.426602 1.359178 7 H 2.214842 3.502264 3.946067 3.414289 2.131860 8 N 3.814908 4.300322 3.796822 2.499133 1.490458 9 O 4.747987 4.930349 4.105932 2.707860 2.305202 10 O 4.168086 4.992191 4.756778 3.578354 2.308040 11 H 3.918684 3.394064 2.163866 1.086613 2.153637 12 H 3.481868 2.150242 1.084792 2.159059 3.433030 13 Cl 2.719753 1.691149 2.683446 3.972488 4.500944 14 H 1.096252 2.148057 3.314650 3.731329 3.265218 15 N 1.737094 2.663053 3.710702 4.077486 3.603271 16 O 2.445589 3.687635 4.690734 4.818401 4.023186 17 O 2.503134 2.819087 3.800485 4.416273 4.274389 6 7 8 9 10 6 C 0.000000 7 H 1.086060 0.000000 8 N 2.461208 2.674711 0.000000 9 O 3.531129 3.881498 1.223172 0.000000 10 O 2.700634 2.396282 1.221227 2.194327 0.000000 11 H 3.386702 4.279532 2.666216 2.357977 3.874741 12 H 3.944686 5.030408 4.657613 4.750013 5.705544 13 Cl 4.059067 4.930056 5.990322 6.591319 6.648650 14 H 2.145639 2.553507 4.529764 5.522806 4.719050 15 N 2.544160 2.813878 4.781966 5.773214 4.915676 16 O 2.803586 2.589472 4.946008 6.058273 4.778363 17 O 3.464067 3.904641 5.519216 6.371225 5.809848 11 12 13 14 15 11 H 0.000000 12 H 2.498084 0.000000 13 Cl 4.845961 2.853997 0.000000 14 H 4.804832 4.220727 2.881485 0.000000 15 N 5.101395 4.579462 3.335025 2.152838 0.000000 16 O 5.823996 5.639555 4.417400 2.566134 1.198492 17 O 5.367045 4.454422 3.075355 3.007813 1.197063 16 17 16 O 0.000000 17 O 2.193467 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739971 0.404096 -0.631952 2 6 0 -1.184863 -0.936691 -0.196322 3 6 0 -0.283002 -1.852958 0.324305 4 6 0 1.073861 -1.520086 0.384155 5 6 0 1.542533 -0.266834 -0.077366 6 6 0 0.700081 0.681228 -0.566057 7 1 0 1.072764 1.653017 -0.876313 8 7 0 3.003497 0.019412 -0.005861 9 8 0 3.705140 -0.882356 0.430783 10 8 0 3.358519 1.122959 -0.389970 11 1 0 1.798083 -2.222372 0.787918 12 1 0 -0.623103 -2.825037 0.665139 13 17 0 -2.825973 -1.317231 -0.344406 14 1 0 -1.185854 0.698603 -1.589148 15 7 0 -1.476586 1.660527 0.314766 16 8 0 -1.122035 2.747311 -0.045204 17 8 0 -2.236694 1.296662 1.164940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1675366 0.4748664 0.3612850 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 875.3308724086 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.71D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000650 -0.000155 0.001822 Ang= 0.22 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08755640 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000405077 -0.001121339 0.000492078 2 6 0.000492031 0.000354935 -0.000208954 3 6 0.000081646 -0.000042813 -0.000391403 4 6 -0.000571971 -0.000081929 0.000598672 5 6 0.000269863 -0.000275458 -0.000504064 6 6 0.000210538 0.000583721 0.000010446 7 1 -0.000073445 -0.000182472 -0.000001200 8 7 0.000061502 0.000272557 -0.000038748 9 8 -0.000164309 -0.000028666 -0.000275315 10 8 0.000063806 -0.000104755 0.000416412 11 1 0.000083142 0.000197938 -0.000121032 12 1 -0.000108850 -0.000220858 0.000056661 13 17 -0.000131730 0.000079565 0.000111738 14 1 0.000159571 0.000043509 0.000056807 15 7 -0.000065679 0.000590853 0.000689377 16 8 -0.000028448 -0.000045467 -0.000854198 17 8 0.000127410 -0.000019321 -0.000037276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121339 RMS 0.000340073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855640 RMS 0.000169872 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 11 12 13 14 DE= -5.10D-05 DEPred=-3.79D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 6.7261D-01 3.5835D-01 Trust test= 1.35D+00 RLast= 1.19D-01 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 1 0 -1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00238 0.00306 0.00515 0.01433 0.01484 Eigenvalues --- 0.01617 0.01813 0.02200 0.02642 0.02781 Eigenvalues --- 0.03211 0.05217 0.07411 0.07946 0.08826 Eigenvalues --- 0.10462 0.15385 0.16024 0.16111 0.17989 Eigenvalues --- 0.19746 0.22484 0.23076 0.24396 0.24616 Eigenvalues --- 0.24907 0.25231 0.25473 0.26845 0.29633 Eigenvalues --- 0.30202 0.31879 0.33101 0.33291 0.33370 Eigenvalues --- 0.33450 0.35392 0.39734 0.48952 0.53698 Eigenvalues --- 0.56727 0.91378 0.94077 0.94761 0.99243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-3.18749109D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71779 -0.27542 -1.05539 0.39310 0.21991 Iteration 1 RMS(Cart)= 0.01438034 RMS(Int)= 0.00013551 Iteration 2 RMS(Cart)= 0.00015958 RMS(Int)= 0.00006190 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79361 -0.00025 -0.00188 -0.00289 -0.00470 2.78891 R2 2.77403 0.00012 -0.00216 -0.00054 -0.00266 2.77138 R3 2.07162 -0.00016 -0.00221 0.00021 -0.00200 2.06961 R4 3.28263 0.00052 0.02875 0.00641 0.03516 3.31780 R5 2.62117 -0.00034 -0.00014 0.00013 0.00001 2.62118 R6 3.19581 0.00018 0.00105 0.00073 0.00178 3.19759 R7 2.64255 -0.00033 -0.00066 -0.00000 -0.00071 2.64184 R8 2.04996 0.00004 -0.00007 0.00008 0.00001 2.04997 R9 2.67468 0.00032 0.00183 -0.00097 0.00078 2.67546 R10 2.05340 -0.00000 -0.00027 0.00018 -0.00009 2.05331 R11 2.56847 -0.00002 -0.00033 0.00092 0.00056 2.56903 R12 2.81656 -0.00011 -0.00093 0.00002 -0.00091 2.81565 R13 2.05236 0.00001 -0.00009 0.00002 -0.00007 2.05229 R14 2.31146 -0.00029 0.00059 -0.00061 -0.00002 2.31144 R15 2.30778 -0.00041 0.00027 -0.00029 -0.00002 2.30776 R16 2.26482 0.00086 -0.00222 0.00051 -0.00171 2.26312 R17 2.26212 -0.00007 -0.00048 -0.00151 -0.00200 2.26013 A1 2.04117 0.00006 0.00000 0.00143 0.00135 2.04253 A2 1.95903 -0.00002 0.00833 0.00048 0.00869 1.96772 A3 1.94743 -0.00001 -0.00837 -0.00046 -0.00894 1.93849 A4 1.96869 0.00006 0.00983 0.00029 0.00996 1.97866 A5 1.82862 -0.00025 -0.00759 -0.00089 -0.00862 1.82000 A6 1.68010 0.00015 -0.00526 -0.00159 -0.00670 1.67339 A7 2.11071 0.00004 0.00103 -0.00072 0.00054 2.11125 A8 2.06045 0.00004 -0.00030 0.00008 -0.00032 2.06013 A9 2.11201 -0.00007 -0.00080 0.00065 -0.00025 2.11177 A10 2.08255 0.00007 -0.00079 0.00020 -0.00050 2.08206 A11 2.10137 -0.00011 0.00007 -0.00035 -0.00033 2.10104 A12 2.09910 0.00005 0.00069 0.00018 0.00081 2.09992 A13 2.11544 0.00010 -0.00095 0.00050 -0.00046 2.11499 A14 2.10454 0.00007 0.00117 -0.00011 0.00106 2.10561 A15 2.06320 -0.00016 -0.00022 -0.00038 -0.00061 2.06259 A16 2.12896 -0.00022 0.00051 -0.00094 -0.00042 2.12853 A17 2.07030 0.00008 -0.00027 0.00036 0.00007 2.07037 A18 2.08386 0.00014 -0.00016 0.00055 0.00037 2.08423 A19 2.08575 -0.00004 -0.00039 -0.00034 -0.00058 2.08518 A20 2.08602 -0.00002 0.00135 0.00022 0.00152 2.08754 A21 2.11082 0.00007 -0.00099 0.00009 -0.00094 2.10987 A22 2.02396 0.00015 0.00158 -0.00104 0.00055 2.02451 A23 2.03020 0.00001 -0.00004 0.00036 0.00032 2.03052 A24 2.22903 -0.00016 -0.00156 0.00069 -0.00087 2.22815 A25 1.94630 0.00003 -0.00095 -0.00232 -0.00325 1.94305 A26 2.02247 -0.00003 0.00077 -0.00354 -0.00275 2.01972 A27 2.31420 0.00000 0.00022 0.00578 0.00602 2.32022 D1 0.06558 -0.00018 0.00461 -0.00230 0.00229 0.06787 D2 -3.08114 -0.00013 -0.00069 -0.00173 -0.00244 -3.08358 D3 2.38085 -0.00005 0.02840 0.00011 0.02854 2.40939 D4 -0.76587 0.00000 0.02309 0.00068 0.02381 -0.74206 D5 -2.03889 0.00012 0.02200 -0.00180 0.02017 -2.01871 D6 1.09758 0.00017 0.01670 -0.00123 0.01545 1.11303 D7 -0.03699 0.00009 -0.00716 0.00005 -0.00708 -0.04408 D8 3.14127 0.00003 -0.00818 0.00103 -0.00714 3.13413 D9 -2.34790 -0.00000 -0.03033 -0.00246 -0.03288 -2.38078 D10 0.83037 -0.00006 -0.03136 -0.00149 -0.03294 0.79743 D11 2.12912 -0.00008 -0.02428 -0.00030 -0.02455 2.10458 D12 -0.97580 -0.00014 -0.02530 0.00067 -0.02460 -1.00040 D13 -3.13347 -0.00005 0.00068 0.00610 0.00693 -3.12654 D14 -0.01147 0.00003 0.00512 0.00255 0.00782 -0.00365 D15 0.92496 0.00005 0.01159 0.00523 0.01672 0.94168 D16 -2.23622 0.00013 0.01603 0.00168 0.01761 -2.21862 D17 -1.09262 0.00000 0.00486 0.00570 0.01052 -1.08211 D18 2.02938 0.00008 0.00930 0.00215 0.01141 2.04079 D19 -0.04708 0.00017 -0.00116 0.00344 0.00228 -0.04479 D20 3.11384 0.00015 0.00097 0.00185 0.00281 3.11665 D21 3.09979 0.00011 0.00429 0.00286 0.00715 3.10694 D22 -0.02248 0.00009 0.00642 0.00126 0.00768 -0.01480 D23 -0.00077 -0.00006 0.00013 -0.00238 -0.00224 -0.00302 D24 -3.14144 -0.00016 0.00325 -0.00664 -0.00338 3.13836 D25 3.12152 -0.00004 -0.00200 -0.00079 -0.00279 3.11874 D26 -0.01915 -0.00014 0.00113 -0.00505 -0.00392 -0.02307 D27 0.02979 -0.00003 -0.00295 0.00012 -0.00283 0.02696 D28 -3.12520 -0.00005 0.00231 -0.00259 -0.00029 -3.12549 D29 -3.11271 0.00006 -0.00601 0.00429 -0.00172 -3.11442 D30 0.01549 0.00004 -0.00075 0.00157 0.00083 0.01632 D31 -0.00873 0.00001 0.00650 0.00096 0.00746 -0.00128 D32 3.09565 0.00007 0.00761 -0.00002 0.00757 3.10322 D33 -3.13683 0.00003 0.00120 0.00370 0.00490 -3.13193 D34 -0.03244 0.00009 0.00231 0.00271 0.00501 -0.02743 D35 0.02599 0.00004 -0.01283 0.00234 -0.01048 0.01551 D36 -3.11663 -0.00012 -0.01734 0.00676 -0.01057 -3.12720 D37 -3.12864 0.00002 -0.00770 -0.00031 -0.00801 -3.13666 D38 0.01192 -0.00014 -0.01221 0.00411 -0.00810 0.00382 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.066941 0.001800 NO RMS Displacement 0.014431 0.001200 NO Predicted change in Energy=-1.375467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084900 -0.166050 0.155413 2 6 0 0.114466 -0.070103 1.627821 3 6 0 1.310634 -0.156304 2.324754 4 6 0 2.496291 -0.390719 1.622132 5 6 0 2.496070 -0.544860 0.214754 6 6 0 1.356909 -0.442537 -0.520101 7 1 0 1.382023 -0.528710 -1.602409 8 7 0 3.789669 -0.813471 -0.474073 9 8 0 4.773676 -0.898697 0.247443 10 8 0 3.743720 -0.923736 -1.689432 11 1 0 3.445951 -0.459274 2.145644 12 1 0 1.324084 -0.061438 3.405312 13 17 0 -1.351990 0.162692 2.439290 14 1 0 -0.744557 -0.779411 -0.212332 15 7 0 -0.469778 1.336403 -0.563933 16 8 0 -0.511430 1.258216 -1.758241 17 8 0 -0.745473 2.209561 0.205494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475827 0.000000 3 C 2.491698 1.387070 0.000000 4 C 2.831351 2.403313 1.398002 0.000000 5 C 2.441467 2.809660 2.451190 1.415794 0.000000 6 C 1.466550 2.509171 2.859592 2.426940 1.359474 7 H 2.214495 3.500201 3.945427 3.414426 2.131536 8 N 3.813229 4.298566 3.796171 2.499125 1.489977 9 O 4.746563 4.929528 4.105975 2.708191 2.305159 10 O 4.167073 4.990424 4.756316 3.578637 2.307835 11 H 3.917099 3.393875 2.164128 1.086563 2.153586 12 H 3.479708 2.150053 1.084798 2.159218 3.433207 13 Cl 2.718238 1.692090 2.684109 3.972817 4.500751 14 H 1.095193 2.151092 3.323984 3.744253 3.277053 15 N 1.755702 2.668967 3.707095 4.069323 3.597466 16 O 2.458905 3.690744 4.689524 4.815838 4.023538 17 O 2.517053 2.821237 3.783669 4.390598 4.253766 6 7 8 9 10 6 C 0.000000 7 H 1.086024 0.000000 8 N 2.461307 2.674133 0.000000 9 O 3.531501 3.880999 1.223159 0.000000 10 O 2.701065 2.396086 1.221215 2.193837 0.000000 11 H 3.386824 4.279313 2.665805 2.357777 3.874558 12 H 3.944006 5.029809 4.657713 4.751087 5.705665 13 Cl 4.057392 4.928306 5.989761 6.592005 6.647776 14 H 2.150433 2.552941 4.541901 5.538638 4.727291 15 N 2.550164 2.825995 4.772098 5.757414 4.912081 16 O 2.813582 2.608171 4.943726 6.050404 4.782463 17 O 3.461232 3.910612 5.492545 6.334353 5.793198 11 12 13 14 15 11 H 0.000000 12 H 2.499471 0.000000 13 Cl 4.846990 2.853911 0.000000 14 H 4.819014 4.228724 2.878824 0.000000 15 N 5.089126 4.574583 3.342939 2.162359 0.000000 16 O 5.818158 5.636744 4.418821 2.568289 1.197589 17 O 5.334313 4.436140 3.089883 3.018035 1.196007 16 17 16 O 0.000000 17 O 2.194560 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739518 0.398587 -0.648957 2 6 0 -1.188533 -0.935031 -0.204083 3 6 0 -0.291104 -1.850008 0.326390 4 6 0 1.065825 -1.519560 0.389306 5 6 0 1.538770 -0.270947 -0.081609 6 6 0 0.699788 0.672687 -0.585428 7 1 0 1.076893 1.638325 -0.909130 8 7 0 2.999373 0.013617 -0.006148 9 8 0 3.696786 -0.880525 0.452378 10 8 0 3.359609 1.108654 -0.409249 11 1 0 1.787405 -2.218517 0.803315 12 1 0 -0.635284 -2.819045 0.671780 13 17 0 -2.832531 -1.309284 -0.346815 14 1 0 -1.199069 0.706537 -1.594170 15 7 0 -1.465141 1.666267 0.325184 16 8 0 -1.116840 2.751479 -0.042539 17 8 0 -2.205544 1.297514 1.189046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1640736 0.4751446 0.3623296 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 875.1453128606 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.71D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000400 -0.000552 0.001463 Ang= 0.18 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08758253 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090800 -0.000243763 0.000267300 2 6 0.000248205 0.000126317 0.000022305 3 6 -0.000146276 -0.000084957 -0.000204607 4 6 -0.000198915 -0.000078265 -0.000032453 5 6 0.000234664 -0.000205624 0.000110776 6 6 -0.000076092 0.000322066 -0.000107070 7 1 -0.000068476 -0.000072542 -0.000021135 8 7 0.000175768 0.000110327 -0.000051011 9 8 -0.000135494 -0.000013852 -0.000118907 10 8 -0.000044235 -0.000026606 0.000222380 11 1 0.000045269 0.000141227 -0.000041743 12 1 -0.000015337 -0.000081173 0.000027039 13 17 -0.000085215 0.000024357 0.000045517 14 1 0.000077760 -0.000069225 0.000007724 15 7 0.000053331 0.000356358 0.000356292 16 8 -0.000058338 -0.000035070 -0.000303378 17 8 0.000084182 -0.000169574 -0.000179029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356358 RMS 0.000152066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306753 RMS 0.000085223 Search for a local minimum. Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 11 12 13 14 15 DE= -2.61D-05 DEPred=-1.38D-05 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 6.7261D-01 2.8240D-01 Trust test= 1.90D+00 RLast= 9.41D-02 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00221 0.00271 0.00499 0.01317 0.01473 Eigenvalues --- 0.01610 0.01735 0.02155 0.02638 0.02780 Eigenvalues --- 0.03006 0.05110 0.07547 0.07968 0.08534 Eigenvalues --- 0.10399 0.15336 0.15980 0.16091 0.17852 Eigenvalues --- 0.19623 0.22491 0.23175 0.24312 0.24608 Eigenvalues --- 0.25000 0.25180 0.25471 0.26933 0.29606 Eigenvalues --- 0.29994 0.31849 0.33105 0.33308 0.33370 Eigenvalues --- 0.33408 0.35466 0.39673 0.49420 0.53549 Eigenvalues --- 0.56755 0.91884 0.93854 0.94731 0.95918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-7.21327643D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78500 -1.02805 0.05460 0.21464 -0.03702 RFO-DIIS coefs: 0.01083 Iteration 1 RMS(Cart)= 0.00800255 RMS(Int)= 0.00006058 Iteration 2 RMS(Cart)= 0.00005974 RMS(Int)= 0.00002931 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78891 -0.00009 -0.00210 0.00014 -0.00198 2.78693 R2 2.77138 -0.00003 -0.00046 -0.00072 -0.00120 2.77018 R3 2.06961 -0.00002 -0.00071 0.00006 -0.00065 2.06897 R4 3.31780 0.00016 0.01068 0.00206 0.01274 3.33053 R5 2.62118 -0.00024 -0.00051 -0.00018 -0.00069 2.62049 R6 3.19759 0.00010 0.00120 -0.00010 0.00110 3.19869 R7 2.64184 -0.00004 -0.00056 0.00047 -0.00007 2.64177 R8 2.04997 0.00002 0.00010 -0.00005 0.00005 2.05002 R9 2.67546 -0.00009 0.00024 -0.00041 -0.00014 2.67532 R10 2.05331 0.00001 0.00004 -0.00001 0.00003 2.05334 R11 2.56903 0.00014 0.00030 0.00040 0.00071 2.56974 R12 2.81565 -0.00004 -0.00052 0.00012 -0.00040 2.81525 R13 2.05229 0.00003 0.00004 0.00005 0.00010 2.05238 R14 2.31144 -0.00018 -0.00036 0.00013 -0.00023 2.31121 R15 2.30776 -0.00022 -0.00035 0.00012 -0.00023 2.30754 R16 2.26312 0.00031 0.00040 -0.00072 -0.00033 2.26279 R17 2.26013 -0.00026 -0.00086 -0.00033 -0.00119 2.25894 A1 2.04253 0.00008 0.00045 0.00061 0.00113 2.04365 A2 1.96772 -0.00005 0.00225 0.00041 0.00281 1.97053 A3 1.93849 0.00011 -0.00227 0.00019 -0.00206 1.93643 A4 1.97866 -0.00001 0.00279 -0.00022 0.00268 1.98134 A5 1.82000 -0.00022 -0.00421 -0.00067 -0.00486 1.81514 A6 1.67339 0.00008 -0.00060 -0.00066 -0.00133 1.67206 A7 2.11125 -0.00005 0.00015 -0.00030 -0.00020 2.11105 A8 2.06013 0.00002 0.00016 -0.00027 -0.00008 2.06005 A9 2.11177 0.00002 -0.00033 0.00057 0.00027 2.11203 A10 2.08206 0.00005 0.00014 -0.00010 0.00003 2.08209 A11 2.10104 -0.00003 -0.00054 0.00048 -0.00005 2.10099 A12 2.09992 -0.00002 0.00040 -0.00035 0.00006 2.09998 A13 2.11499 0.00007 0.00009 0.00009 0.00019 2.11518 A14 2.10561 -0.00000 0.00070 -0.00032 0.00037 2.10598 A15 2.06259 -0.00007 -0.00079 0.00023 -0.00057 2.06202 A16 2.12853 -0.00012 -0.00073 0.00006 -0.00066 2.12787 A17 2.07037 0.00007 0.00023 0.00015 0.00039 2.07076 A18 2.08423 0.00005 0.00048 -0.00022 0.00027 2.08450 A19 2.08518 -0.00004 0.00001 -0.00034 -0.00037 2.08480 A20 2.08754 -0.00004 0.00015 -0.00008 0.00009 2.08764 A21 2.10987 0.00008 -0.00012 0.00044 0.00034 2.11021 A22 2.02451 0.00007 0.00013 0.00020 0.00033 2.02484 A23 2.03052 -0.00008 0.00005 -0.00049 -0.00045 2.03007 A24 2.22815 0.00002 -0.00018 0.00030 0.00012 2.22827 A25 1.94305 -0.00001 -0.00134 -0.00014 -0.00148 1.94157 A26 2.01972 0.00002 -0.00111 0.00023 -0.00088 2.01884 A27 2.32022 -0.00001 0.00247 -0.00009 0.00238 2.32260 D1 0.06787 -0.00007 -0.00219 -0.00073 -0.00291 0.06496 D2 -3.08358 -0.00004 -0.00381 -0.00035 -0.00415 -3.08773 D3 2.40939 -0.00005 0.00570 0.00004 0.00569 2.41508 D4 -0.74206 -0.00002 0.00408 0.00042 0.00444 -0.73761 D5 -2.01871 0.00008 0.00483 -0.00044 0.00442 -2.01429 D6 1.11303 0.00011 0.00321 -0.00006 0.00318 1.11621 D7 -0.04408 0.00002 -0.00220 0.00127 -0.00095 -0.04502 D8 3.13413 -0.00002 -0.00339 0.00061 -0.00281 3.13133 D9 -2.38078 0.00002 -0.00990 0.00022 -0.00964 -2.39042 D10 0.79743 -0.00002 -0.01109 -0.00045 -0.01150 0.78593 D11 2.10458 0.00004 -0.00802 0.00139 -0.00664 2.09794 D12 -1.00040 0.00000 -0.00922 0.00073 -0.00850 -1.00890 D13 -3.12654 0.00003 0.01357 0.00097 0.01453 -3.11201 D14 -0.00365 0.00002 0.01469 0.00078 0.01545 0.01180 D15 0.94168 0.00002 0.01704 0.00056 0.01763 0.95930 D16 -2.21862 0.00000 0.01816 0.00036 0.01855 -2.20006 D17 -1.08211 0.00005 0.01523 0.00117 0.01637 -1.06573 D18 2.04079 0.00004 0.01635 0.00098 0.01730 2.05809 D19 -0.04479 0.00008 0.00510 0.00044 0.00553 -0.03927 D20 3.11665 0.00005 0.00414 -0.00144 0.00269 3.11935 D21 3.10694 0.00006 0.00677 0.00005 0.00681 3.11375 D22 -0.01480 0.00002 0.00581 -0.00183 0.00398 -0.01082 D23 -0.00302 -0.00006 -0.00375 -0.00061 -0.00436 -0.00738 D24 3.13836 -0.00011 -0.00648 -0.00003 -0.00650 3.13186 D25 3.11874 -0.00002 -0.00281 0.00128 -0.00153 3.11721 D26 -0.02307 -0.00007 -0.00553 0.00186 -0.00367 -0.02674 D27 0.02696 0.00001 -0.00076 0.00121 0.00046 0.02742 D28 -3.12549 -0.00001 -0.00107 0.00057 -0.00050 -3.12599 D29 -3.11442 0.00006 0.00191 0.00064 0.00255 -3.11187 D30 0.01632 0.00004 0.00159 -0.00000 0.00159 0.01791 D31 -0.00128 0.00001 0.00366 -0.00154 0.00213 0.00085 D32 3.10322 0.00004 0.00488 -0.00088 0.00401 3.10723 D33 -3.13193 0.00003 0.00398 -0.00089 0.00310 -3.12883 D34 -0.02743 0.00006 0.00521 -0.00023 0.00497 -0.02246 D35 0.01551 0.00003 -0.00707 0.00114 -0.00593 0.00957 D36 -3.12720 -0.00004 -0.00697 0.00063 -0.00634 -3.13355 D37 -3.13666 0.00001 -0.00740 0.00052 -0.00687 3.13965 D38 0.00382 -0.00007 -0.00729 0.00001 -0.00728 -0.00347 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.049860 0.001800 NO RMS Displacement 0.008007 0.001200 NO Predicted change in Energy=-2.625039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083752 -0.171943 0.156616 2 6 0 0.112767 -0.074220 1.627868 3 6 0 1.308348 -0.160948 2.325015 4 6 0 2.494777 -0.391010 1.622332 5 6 0 2.495264 -0.545448 0.215063 6 6 0 1.355081 -0.446910 -0.519419 7 1 0 1.379052 -0.536770 -1.601504 8 7 0 3.789568 -0.808627 -0.474077 9 8 0 4.775282 -0.883186 0.246083 10 8 0 3.742100 -0.926020 -1.688589 11 1 0 3.445200 -0.453965 2.145197 12 1 0 1.321291 -0.067226 3.405708 13 17 0 -1.354111 0.163261 2.438428 14 1 0 -0.748414 -0.779429 -0.213731 15 7 0 -0.464446 1.339832 -0.564643 16 8 0 -0.521258 1.255810 -1.757757 17 8 0 -0.719088 2.218364 0.204946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474779 0.000000 3 C 2.490324 1.386705 0.000000 4 C 2.830081 2.402990 1.397965 0.000000 5 C 2.440966 2.809692 2.451226 1.415718 0.000000 6 C 1.465915 2.508602 2.859154 2.426753 1.359850 7 H 2.214021 3.499468 3.945098 3.414559 2.132117 8 N 3.812638 4.298417 3.796163 2.499163 1.489764 9 O 4.745980 4.929787 4.106485 2.708690 2.305105 10 O 4.166165 4.989640 4.755786 3.578303 2.307233 11 H 3.915779 3.393662 2.164331 1.086579 2.153175 12 H 3.478371 2.149719 1.084826 2.159244 3.433239 13 Cl 2.717808 1.692672 2.684523 3.973308 4.501479 14 H 1.094850 2.151846 3.325360 3.747037 3.280253 15 N 1.762441 2.672045 3.707461 4.066408 3.594733 16 O 2.463603 3.692347 4.692940 4.820113 4.029386 17 O 2.521994 2.823584 3.777078 4.375700 4.239201 6 7 8 9 10 6 C 0.000000 7 H 1.086075 0.000000 8 N 2.461630 2.674993 0.000000 9 O 3.531870 3.881748 1.223038 0.000000 10 O 2.700809 2.396476 1.221096 2.193686 0.000000 11 H 3.386565 4.279439 2.665514 2.357961 3.874132 12 H 3.943592 5.029511 4.657767 4.751745 5.705235 13 Cl 4.057202 4.927604 5.990382 6.593246 6.647569 14 H 2.151442 2.551648 4.545537 5.543772 4.728786 15 N 2.550524 2.827578 4.766624 5.749247 4.908398 16 O 2.820174 2.617046 4.949035 6.053430 4.789717 17 O 3.454066 3.905921 5.472816 6.309470 5.777095 11 12 13 14 15 11 H 0.000000 12 H 2.499890 0.000000 13 Cl 4.847715 2.854212 0.000000 14 H 4.822537 4.229805 2.879146 0.000000 15 N 5.083923 4.575189 3.345783 2.166805 0.000000 16 O 5.821440 5.639750 4.415346 2.564725 1.197417 17 O 5.314811 4.430794 3.100829 3.027031 1.195378 16 17 16 O 0.000000 17 O 2.194961 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739713 0.396011 -0.654961 2 6 0 -1.190337 -0.935217 -0.208032 3 6 0 -0.293798 -1.851129 0.321377 4 6 0 1.062960 -1.520692 0.387141 5 6 0 1.537434 -0.273086 -0.084676 6 6 0 0.699021 0.669811 -0.591825 7 1 0 1.076781 1.633761 -0.919933 8 7 0 2.997530 0.011966 -0.005554 9 8 0 3.693289 -0.878296 0.462609 10 8 0 3.358960 1.103675 -0.416182 11 1 0 1.783453 -2.217930 0.805954 12 1 0 -0.638811 -2.820075 0.666279 13 17 0 -2.836313 -1.305421 -0.345321 14 1 0 -1.203173 0.708917 -1.596232 15 7 0 -1.459477 1.668302 0.329628 16 8 0 -1.122809 2.753103 -0.049409 17 8 0 -2.182028 1.297946 1.206946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1619081 0.4753694 0.3628301 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 875.0690734188 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.69D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000119 -0.000465 0.000515 Ang= 0.08 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08758764 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040004 0.000076908 -0.000008166 2 6 -0.000018795 -0.000016400 0.000053950 3 6 -0.000074731 0.000051646 0.000047492 4 6 0.000058096 -0.000026259 -0.000236302 5 6 0.000037065 0.000005770 0.000199959 6 6 -0.000020637 -0.000014258 -0.000049596 7 1 -0.000011946 0.000012350 0.000008670 8 7 -0.000007242 -0.000006430 0.000045981 9 8 -0.000002679 -0.000000533 -0.000024094 10 8 0.000029420 -0.000005697 -0.000042990 11 1 -0.000006321 0.000006203 0.000020183 12 1 0.000022131 -0.000014857 0.000003981 13 17 -0.000006005 -0.000020506 -0.000012612 14 1 0.000005706 -0.000005400 -0.000001412 15 7 0.000034166 -0.000085851 -0.000115772 16 8 0.000001040 -0.000000553 0.000063735 17 8 0.000000736 0.000043867 0.000046995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236302 RMS 0.000056698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151034 RMS 0.000027823 Search for a local minimum. Step number 16 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 11 12 13 14 15 16 DE= -5.10D-06 DEPred=-2.63D-06 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 6.7261D-01 1.5805D-01 Trust test= 1.94D+00 RLast= 5.27D-02 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00183 0.00245 0.00507 0.01312 0.01469 Eigenvalues --- 0.01625 0.01694 0.02068 0.02611 0.02778 Eigenvalues --- 0.02850 0.05168 0.07563 0.08003 0.08458 Eigenvalues --- 0.10369 0.15278 0.15936 0.16123 0.17105 Eigenvalues --- 0.19526 0.22433 0.22892 0.24228 0.24608 Eigenvalues --- 0.24975 0.25156 0.25457 0.26964 0.29314 Eigenvalues --- 0.29998 0.31891 0.33219 0.33334 0.33372 Eigenvalues --- 0.33484 0.35827 0.39325 0.49011 0.53667 Eigenvalues --- 0.57302 0.91731 0.92639 0.94549 0.94963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-4.29293132D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95984 0.13872 -0.19953 0.12217 -0.00922 RFO-DIIS coefs: -0.02801 0.01602 Iteration 1 RMS(Cart)= 0.00093753 RMS(Int)= 0.00001121 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78693 0.00003 0.00029 -0.00007 0.00021 2.78713 R2 2.77018 0.00002 0.00019 -0.00000 0.00018 2.77036 R3 2.06897 -0.00000 0.00005 -0.00004 0.00001 2.06897 R4 3.33053 -0.00005 -0.00080 -0.00055 -0.00135 3.32918 R5 2.62049 0.00000 -0.00005 0.00000 -0.00006 2.62044 R6 3.19869 -0.00000 0.00005 -0.00012 -0.00006 3.19862 R7 2.64177 0.00009 -0.00009 0.00024 0.00015 2.64192 R8 2.05002 0.00000 0.00002 -0.00001 0.00001 2.05003 R9 2.67532 -0.00015 -0.00001 -0.00020 -0.00019 2.67513 R10 2.05334 0.00000 0.00002 -0.00000 0.00002 2.05335 R11 2.56974 0.00005 -0.00005 0.00009 0.00004 2.56979 R12 2.81525 0.00003 0.00000 0.00006 0.00006 2.81531 R13 2.05238 -0.00001 0.00000 -0.00002 -0.00002 2.05237 R14 2.31121 -0.00002 -0.00001 -0.00000 -0.00002 2.31119 R15 2.30754 0.00004 -0.00002 0.00005 0.00003 2.30757 R16 2.26279 -0.00006 0.00015 -0.00012 0.00003 2.26282 R17 2.25894 0.00006 0.00003 0.00014 0.00017 2.25911 A1 2.04365 0.00001 -0.00014 0.00013 0.00002 2.04367 A2 1.97053 -0.00001 -0.00036 0.00013 -0.00019 1.97034 A3 1.93643 0.00003 0.00037 -0.00019 0.00018 1.93661 A4 1.98134 -0.00001 -0.00030 -0.00001 -0.00027 1.98107 A5 1.81514 -0.00003 0.00018 -0.00033 -0.00014 1.81500 A6 1.67206 0.00001 0.00034 0.00023 0.00054 1.67260 A7 2.11105 -0.00003 -0.00002 -0.00005 -0.00010 2.11095 A8 2.06005 -0.00001 0.00012 -0.00021 -0.00008 2.05997 A9 2.11203 0.00004 -0.00010 0.00027 0.00018 2.11221 A10 2.08209 -0.00001 0.00004 -0.00007 -0.00004 2.08205 A11 2.10099 0.00003 -0.00008 0.00023 0.00015 2.10114 A12 2.09998 -0.00002 0.00003 -0.00016 -0.00012 2.09986 A13 2.11518 0.00004 0.00007 0.00009 0.00016 2.11534 A14 2.10598 -0.00004 -0.00003 -0.00016 -0.00019 2.10579 A15 2.06202 0.00000 -0.00004 0.00007 0.00002 2.06205 A16 2.12787 -0.00001 -0.00004 -0.00003 -0.00007 2.12780 A17 2.07076 0.00000 0.00002 -0.00001 0.00001 2.07077 A18 2.08450 0.00001 0.00001 0.00004 0.00005 2.08455 A19 2.08480 0.00000 0.00006 -0.00005 -0.00002 2.08478 A20 2.08764 -0.00001 -0.00009 -0.00007 -0.00015 2.08749 A21 2.11021 0.00001 0.00003 0.00013 0.00016 2.11038 A22 2.02484 0.00000 0.00003 -0.00004 -0.00001 2.02483 A23 2.03007 0.00003 -0.00001 0.00011 0.00010 2.03017 A24 2.22827 -0.00004 -0.00003 -0.00007 -0.00010 2.22818 A25 1.94157 0.00000 0.00022 -0.00009 0.00012 1.94169 A26 2.01884 -0.00001 0.00010 -0.00009 0.00001 2.01885 A27 2.32260 0.00001 -0.00032 0.00019 -0.00013 2.32247 D1 0.06496 0.00001 0.00127 -0.00035 0.00092 0.06589 D2 -3.08773 0.00001 0.00060 0.00023 0.00085 -3.08688 D3 2.41508 0.00000 0.00040 -0.00008 0.00030 2.41538 D4 -0.73761 0.00001 -0.00027 0.00051 0.00023 -0.73739 D5 -2.01429 0.00003 0.00080 0.00015 0.00096 -2.01333 D6 1.11621 0.00003 0.00013 0.00074 0.00088 1.11709 D7 -0.04502 -0.00001 -0.00088 0.00039 -0.00049 -0.04552 D8 3.13133 -0.00001 -0.00056 0.00028 -0.00029 3.13104 D9 -2.39042 0.00000 0.00002 0.00006 0.00009 -2.39033 D10 0.78593 0.00000 0.00034 -0.00006 0.00030 0.78623 D11 2.09794 0.00001 -0.00032 -0.00003 -0.00036 2.09758 D12 -1.00890 0.00001 -0.00000 -0.00014 -0.00015 -1.00905 D13 -3.11201 0.00000 0.00239 -0.00009 0.00229 -3.10972 D14 0.01180 0.00001 0.00255 0.00007 0.00260 0.01441 D15 0.95930 -0.00000 0.00215 0.00009 0.00225 0.96156 D16 -2.20006 0.00000 0.00231 0.00024 0.00257 -2.19749 D17 -1.06573 0.00001 0.00230 0.00010 0.00240 -1.06334 D18 2.05809 0.00001 0.00245 0.00026 0.00271 2.06080 D19 -0.03927 -0.00001 -0.00091 0.00025 -0.00067 -0.03993 D20 3.11935 0.00000 -0.00027 0.00021 -0.00006 3.11929 D21 3.11375 -0.00001 -0.00023 -0.00035 -0.00058 3.11317 D22 -0.01082 0.00000 0.00042 -0.00039 0.00002 -0.01080 D23 -0.00738 -0.00000 0.00014 -0.00017 -0.00003 -0.00741 D24 3.13186 0.00000 0.00009 0.00004 0.00013 3.13199 D25 3.11721 -0.00001 -0.00051 -0.00012 -0.00064 3.11657 D26 -0.02674 -0.00001 -0.00056 0.00009 -0.00047 -0.02722 D27 0.02742 0.00001 0.00026 0.00022 0.00048 0.02789 D28 -3.12599 0.00001 -0.00004 0.00027 0.00023 -3.12576 D29 -3.11187 0.00000 0.00030 0.00001 0.00031 -3.11156 D30 0.01791 0.00000 0.00000 0.00006 0.00006 0.01797 D31 0.00085 -0.00000 0.00015 -0.00034 -0.00018 0.00067 D32 3.10723 -0.00000 -0.00017 -0.00023 -0.00040 3.10683 D33 -3.12883 -0.00000 0.00046 -0.00039 0.00007 -3.12876 D34 -0.02246 -0.00000 0.00013 -0.00028 -0.00015 -0.02261 D35 0.00957 -0.00000 -0.00021 0.00006 -0.00015 0.00942 D36 -3.13355 0.00000 -0.00059 0.00043 -0.00017 -3.13371 D37 3.13965 -0.00000 -0.00050 0.00010 -0.00039 3.13926 D38 -0.00347 0.00000 -0.00088 0.00047 -0.00041 -0.00388 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006359 0.001800 NO RMS Displacement 0.000938 0.001200 YES Predicted change in Energy=-2.010928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083566 -0.171769 0.156491 2 6 0 0.112433 -0.074488 1.627884 3 6 0 1.308072 -0.160674 2.324940 4 6 0 2.494557 -0.390553 1.622130 5 6 0 2.495148 -0.545386 0.215007 6 6 0 1.354974 -0.446893 -0.519537 7 1 0 1.378828 -0.536666 -1.601623 8 7 0 3.789544 -0.808619 -0.474010 9 8 0 4.775245 -0.882694 0.246204 10 8 0 3.742244 -0.926566 -1.688493 11 1 0 3.444959 -0.453182 2.145090 12 1 0 1.321163 -0.067264 3.405662 13 17 0 -1.354669 0.161888 2.438296 14 1 0 -0.748423 -0.779465 -0.213919 15 7 0 -0.463832 1.339643 -0.564386 16 8 0 -0.522920 1.255131 -1.757371 17 8 0 -0.715723 2.219121 0.205170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474888 0.000000 3 C 2.490323 1.386675 0.000000 4 C 2.829990 2.403008 1.398046 0.000000 5 C 2.441053 2.809857 2.451320 1.415616 0.000000 6 C 1.466010 2.508787 2.859225 2.426636 1.359873 7 H 2.214005 3.499583 3.945158 3.414496 2.132227 8 N 3.812792 4.298611 3.796269 2.499115 1.489798 9 O 4.746084 4.929915 4.106550 2.708675 2.305123 10 O 4.166487 4.989983 4.755989 3.578304 2.307349 11 H 3.915697 3.393618 2.164300 1.086588 2.153105 12 H 3.478460 2.149785 1.084830 2.159249 3.433238 13 Cl 2.717808 1.692639 2.684601 3.973393 4.501593 14 H 1.094853 2.151814 3.325339 3.746899 3.280171 15 N 1.761725 2.671684 3.706588 4.065279 3.593933 16 O 2.463075 3.692088 4.692792 4.820215 4.029996 17 O 2.521426 2.823226 3.775261 4.373108 4.237015 6 7 8 9 10 6 C 0.000000 7 H 1.086066 0.000000 8 N 2.461717 2.675261 0.000000 9 O 3.531931 3.881991 1.223030 0.000000 10 O 2.701038 2.396937 1.221114 2.193643 0.000000 11 H 3.386490 4.279454 2.665475 2.357947 3.874123 12 H 3.943659 5.029569 4.657721 4.751609 5.705301 13 Cl 4.057284 4.927568 5.990520 6.593350 6.647830 14 H 2.151345 2.551444 4.545508 5.543760 4.728858 15 N 2.549858 2.826976 4.765963 5.748371 4.908197 16 O 2.820568 2.617525 4.950093 6.054351 4.791259 17 O 3.452625 3.904614 5.470460 6.306638 5.775360 11 12 13 14 15 11 H 0.000000 12 H 2.499697 0.000000 13 Cl 4.847753 2.854537 0.000000 14 H 4.822430 4.229868 2.878876 0.000000 15 N 5.082728 4.574590 3.346160 2.166665 0.000000 16 O 5.821649 5.639706 4.414816 2.563723 1.197434 17 O 5.311852 4.429403 3.102790 3.027908 1.195470 16 17 16 O 0.000000 17 O 2.194999 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740008 0.396350 -0.654655 2 6 0 -1.190781 -0.935024 -0.207954 3 6 0 -0.294352 -1.850758 0.321872 4 6 0 1.062496 -1.520329 0.387535 5 6 0 1.537221 -0.273112 -0.084752 6 6 0 0.698887 0.669892 -0.591894 7 1 0 1.076589 1.633817 -0.920116 8 7 0 2.997431 0.011605 -0.005886 9 8 0 3.692981 -0.878596 0.462681 10 8 0 3.359241 1.102988 -0.417098 11 1 0 1.782824 -2.217602 0.806596 12 1 0 -0.639217 -2.819789 0.666698 13 17 0 -2.836662 -1.305202 -0.346044 14 1 0 -1.203344 0.709189 -1.596014 15 7 0 -1.458725 1.668186 0.330003 16 8 0 -1.123936 2.753097 -0.050436 17 8 0 -2.178950 1.297781 1.209334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1617682 0.4753781 0.3628907 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 875.0781835714 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.69D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000010 -0.000060 0.000060 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1101.08758789 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035288 0.000020356 -0.000006782 2 6 0.000008675 0.000003981 0.000017281 3 6 -0.000054853 0.000005690 0.000027687 4 6 0.000040523 -0.000016274 -0.000131621 5 6 0.000023960 0.000016107 0.000106024 6 6 -0.000011771 -0.000002086 -0.000019327 7 1 -0.000001127 0.000006050 -0.000000654 8 7 0.000013419 -0.000013537 0.000012821 9 8 -0.000004802 0.000001192 -0.000002755 10 8 -0.000008058 0.000003948 -0.000011383 11 1 -0.000004768 0.000003846 0.000011719 12 1 0.000014523 0.000000058 -0.000000243 13 17 -0.000005855 -0.000001958 -0.000007564 14 1 0.000005279 -0.000000228 0.000000958 15 7 0.000021044 -0.000038111 -0.000050328 16 8 -0.000002451 0.000007433 0.000046433 17 8 0.000001550 0.000003534 0.000007734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131621 RMS 0.000029955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087149 RMS 0.000014486 Search for a local minimum. Step number 17 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 11 12 13 14 15 16 17 DE= -2.54D-07 DEPred=-2.01D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 6.77D-03 DXMaxT set to 4.00D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00162 0.00226 0.00507 0.01259 0.01470 Eigenvalues --- 0.01656 0.01746 0.02076 0.02569 0.02781 Eigenvalues --- 0.02852 0.05182 0.07530 0.08005 0.08460 Eigenvalues --- 0.10420 0.15211 0.15313 0.15980 0.16806 Eigenvalues --- 0.19443 0.22077 0.22771 0.24200 0.24431 Eigenvalues --- 0.25017 0.25288 0.26207 0.27437 0.29330 Eigenvalues --- 0.30036 0.31900 0.33231 0.33343 0.33390 Eigenvalues --- 0.33713 0.36069 0.39340 0.46358 0.52078 Eigenvalues --- 0.54710 0.90097 0.92553 0.94652 0.94900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.35867889D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58349 -0.50808 -0.13060 0.05758 -0.00108 RFO-DIIS coefs: 0.00031 0.00017 -0.00179 Iteration 1 RMS(Cart)= 0.00065070 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78713 0.00000 0.00020 0.00004 0.00024 2.78737 R2 2.77036 0.00001 0.00013 0.00007 0.00021 2.77056 R3 2.06897 -0.00000 0.00006 -0.00003 0.00002 2.06900 R4 3.32918 -0.00003 -0.00154 -0.00021 -0.00175 3.32743 R5 2.62044 -0.00000 -0.00008 0.00002 -0.00005 2.62038 R6 3.19862 0.00000 -0.00005 -0.00001 -0.00006 3.19856 R7 2.64192 0.00005 0.00013 0.00003 0.00016 2.64208 R8 2.05003 -0.00000 0.00001 -0.00000 0.00000 2.05003 R9 2.67513 -0.00009 -0.00017 -0.00007 -0.00024 2.67489 R10 2.05335 0.00000 0.00002 -0.00000 0.00001 2.05337 R11 2.56979 0.00003 0.00005 -0.00002 0.00004 2.56982 R12 2.81531 0.00000 0.00006 -0.00003 0.00003 2.81534 R13 2.05237 0.00000 -0.00000 0.00001 0.00000 2.05237 R14 2.31119 -0.00001 -0.00002 0.00001 -0.00002 2.31118 R15 2.30757 0.00001 0.00001 0.00000 0.00001 2.30758 R16 2.26282 -0.00005 0.00006 -0.00002 0.00004 2.26286 R17 2.25911 0.00001 0.00011 0.00004 0.00014 2.25926 A1 2.04367 0.00000 0.00003 -0.00009 -0.00005 2.04362 A2 1.97034 -0.00000 -0.00031 0.00006 -0.00025 1.97009 A3 1.93661 0.00000 0.00038 -0.00016 0.00022 1.93683 A4 1.98107 0.00000 -0.00044 0.00011 -0.00033 1.98074 A5 1.81500 -0.00001 0.00000 -0.00000 0.00000 1.81500 A6 1.67260 0.00000 0.00051 0.00009 0.00059 1.67320 A7 2.11095 -0.00001 -0.00010 0.00005 -0.00006 2.11089 A8 2.05997 -0.00001 -0.00004 -0.00004 -0.00008 2.05989 A9 2.11221 0.00002 0.00014 -0.00001 0.00014 2.11235 A10 2.08205 -0.00000 0.00000 -0.00001 -0.00001 2.08204 A11 2.10114 0.00002 0.00011 0.00004 0.00015 2.10129 A12 2.09986 -0.00001 -0.00011 -0.00003 -0.00014 2.09972 A13 2.11534 0.00001 0.00013 -0.00001 0.00012 2.11547 A14 2.10579 -0.00002 -0.00014 -0.00006 -0.00020 2.10560 A15 2.06205 0.00001 0.00001 0.00006 0.00007 2.06212 A16 2.12780 0.00000 -0.00006 0.00003 -0.00003 2.12776 A17 2.07077 0.00001 0.00003 0.00004 0.00007 2.07084 A18 2.08455 -0.00001 0.00003 -0.00006 -0.00003 2.08452 A19 2.08478 0.00000 -0.00002 0.00004 0.00002 2.08481 A20 2.08749 -0.00000 -0.00015 0.00002 -0.00013 2.08736 A21 2.11038 0.00000 0.00016 -0.00006 0.00010 2.11048 A22 2.02483 0.00001 -0.00001 0.00002 0.00002 2.02485 A23 2.03017 -0.00001 0.00001 -0.00008 -0.00007 2.03010 A24 2.22818 0.00001 -0.00000 0.00006 0.00005 2.22823 A25 1.94169 0.00001 0.00011 0.00012 0.00023 1.94192 A26 2.01885 -0.00001 0.00006 -0.00001 0.00005 2.01890 A27 2.32247 -0.00000 -0.00017 -0.00010 -0.00027 2.32219 D1 0.06589 -0.00000 0.00019 -0.00017 0.00002 0.06590 D2 -3.08688 -0.00000 0.00032 -0.00019 0.00012 -3.08676 D3 2.41538 -0.00000 -0.00080 -0.00003 -0.00083 2.41455 D4 -0.73739 0.00000 -0.00067 -0.00005 -0.00073 -0.73811 D5 -2.01333 0.00001 -0.00015 0.00002 -0.00013 -2.01346 D6 1.11709 0.00001 -0.00002 0.00000 -0.00002 1.11707 D7 -0.04552 0.00000 0.00004 -0.00000 0.00004 -0.04548 D8 3.13104 0.00000 0.00003 0.00017 0.00020 3.13124 D9 -2.39033 -0.00000 0.00098 -0.00012 0.00086 -2.38947 D10 0.78623 0.00000 0.00097 0.00005 0.00102 0.78725 D11 2.09758 -0.00000 0.00055 -0.00026 0.00029 2.09787 D12 -1.00905 0.00000 0.00055 -0.00010 0.00045 -1.00859 D13 -3.10972 0.00000 0.00185 -0.00006 0.00178 -3.10794 D14 0.01441 -0.00000 0.00202 0.00000 0.00202 0.01643 D15 0.96156 0.00000 0.00156 0.00014 0.00171 0.96327 D16 -2.19749 0.00000 0.00174 0.00021 0.00195 -2.19554 D17 -1.06334 0.00000 0.00186 0.00000 0.00186 -1.06148 D18 2.06080 0.00000 0.00203 0.00006 0.00210 2.06290 D19 -0.03993 0.00000 -0.00010 0.00016 0.00006 -0.03988 D20 3.11929 -0.00000 0.00001 -0.00007 -0.00005 3.11924 D21 3.11317 0.00000 -0.00024 0.00018 -0.00005 3.11312 D22 -0.01080 -0.00000 -0.00012 -0.00004 -0.00016 -0.01095 D23 -0.00741 -0.00000 -0.00020 0.00001 -0.00019 -0.00760 D24 3.13199 -0.00000 -0.00018 0.00001 -0.00017 3.13182 D25 3.11657 0.00000 -0.00032 0.00024 -0.00008 3.11649 D26 -0.02722 0.00000 -0.00030 0.00023 -0.00006 -0.02728 D27 0.02789 0.00000 0.00044 -0.00019 0.00025 0.02815 D28 -3.12576 0.00000 0.00012 0.00006 0.00018 -3.12558 D29 -3.11156 0.00000 0.00042 -0.00018 0.00024 -3.11132 D30 0.01797 0.00000 0.00010 0.00007 0.00016 0.01813 D31 0.00067 -0.00000 -0.00035 0.00018 -0.00017 0.00051 D32 3.10683 -0.00000 -0.00035 0.00001 -0.00034 3.10650 D33 -3.12876 -0.00000 -0.00002 -0.00008 -0.00009 -3.12886 D34 -0.02261 -0.00000 -0.00002 -0.00024 -0.00026 -0.02287 D35 0.00942 -0.00000 0.00007 0.00013 0.00020 0.00962 D36 -3.13371 0.00000 0.00006 0.00016 0.00022 -3.13349 D37 3.13926 -0.00000 -0.00025 0.00037 0.00012 3.13938 D38 -0.00388 0.00001 -0.00026 0.00040 0.00015 -0.00373 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003846 0.001800 NO RMS Displacement 0.000651 0.001200 YES Predicted change in Energy=-6.743066D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083488 -0.171422 0.156366 2 6 0 0.112272 -0.074352 1.627902 3 6 0 1.307878 -0.160707 2.324937 4 6 0 2.494429 -0.390489 1.622041 5 6 0 2.495160 -0.545269 0.215037 6 6 0 1.355048 -0.446552 -0.519610 7 1 0 1.378909 -0.535970 -1.601727 8 7 0 3.789572 -0.808613 -0.473943 9 8 0 4.775208 -0.883031 0.246310 10 8 0 3.742262 -0.926258 -1.688462 11 1 0 3.444755 -0.453058 2.145161 12 1 0 1.321136 -0.067438 3.405670 13 17 0 -1.354924 0.161817 2.438136 14 1 0 -0.748115 -0.779758 -0.213897 15 7 0 -0.463660 1.339108 -0.564287 16 8 0 -0.524564 1.254165 -1.757171 17 8 0 -0.713688 2.219392 0.205074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475015 0.000000 3 C 2.490371 1.386648 0.000000 4 C 2.829988 2.403050 1.398129 0.000000 5 C 2.441181 2.810001 2.451368 1.415492 0.000000 6 C 1.466118 2.508950 2.859262 2.426520 1.359892 7 H 2.214023 3.499709 3.945195 3.414415 2.132308 8 N 3.812920 4.298770 3.796356 2.499074 1.489814 9 O 4.746231 4.930084 4.106679 2.708724 2.305142 10 O 4.166508 4.990074 4.756013 3.578207 2.307320 11 H 3.915704 3.393585 2.164262 1.086595 2.153046 12 H 3.478586 2.149851 1.084831 2.159239 3.433190 13 Cl 2.717821 1.692606 2.684651 3.973483 4.501697 14 H 1.094866 2.151764 3.325059 3.746504 3.279909 15 N 1.760799 2.671191 3.706132 4.064705 3.593443 16 O 2.462448 3.691780 4.692901 4.820610 4.030670 17 O 2.520685 2.822749 3.774311 4.371646 4.235582 6 7 8 9 10 6 C 0.000000 7 H 1.086068 0.000000 8 N 2.461723 2.675356 0.000000 9 O 3.531946 3.882080 1.223021 0.000000 10 O 2.700949 2.396932 1.221120 2.193670 0.000000 11 H 3.386431 4.279458 2.665525 2.358095 3.874156 12 H 3.943691 5.029601 4.657673 4.751564 5.705226 13 Cl 4.057378 4.927599 5.990640 6.593506 6.647858 14 H 2.151228 2.551418 4.545224 5.543424 4.728561 15 N 2.549171 2.826173 4.765590 5.748104 4.907690 16 O 2.820805 2.617624 4.951111 6.055504 4.792157 17 O 3.451390 3.903269 5.468933 6.305133 5.773740 11 12 13 14 15 11 H 0.000000 12 H 2.499469 0.000000 13 Cl 4.847764 2.854816 0.000000 14 H 4.822037 4.229712 2.878899 0.000000 15 N 5.082191 4.574322 3.345880 2.166398 0.000000 16 O 5.822225 5.639874 4.413992 2.562911 1.197455 17 O 5.310233 4.428760 3.103444 3.028469 1.195546 16 17 16 O 0.000000 17 O 2.194958 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740182 0.396660 -0.654258 2 6 0 -1.190966 -0.934955 -0.207865 3 6 0 -0.294466 -1.850768 0.321629 4 6 0 1.062440 -1.520231 0.387334 5 6 0 1.537193 -0.273075 -0.084714 6 6 0 0.698837 0.670131 -0.591496 7 1 0 1.076417 1.634243 -0.919316 8 7 0 2.997441 0.011578 -0.005995 9 8 0 3.693061 -0.878803 0.462102 10 8 0 3.359123 1.103146 -0.416847 11 1 0 1.782669 -2.217655 0.806331 12 1 0 -0.639107 -2.819932 0.666304 13 17 0 -2.836822 -1.305023 -0.346155 14 1 0 -1.203091 0.709176 -1.595948 15 7 0 -1.458434 1.667828 0.329946 16 8 0 -1.125235 2.752924 -0.051425 17 8 0 -2.177086 1.297376 1.210648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1618364 0.4753948 0.3629196 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 875.1008846627 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.69D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000040 -0.000003 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1101.08758796 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010075 -0.000005190 -0.000004292 2 6 0.000020703 -0.000002873 -0.000001040 3 6 -0.000022008 0.000005408 0.000000554 4 6 0.000010794 -0.000004556 -0.000015350 5 6 0.000001810 0.000008790 0.000012504 6 6 -0.000011057 0.000006095 0.000001706 7 1 0.000003379 -0.000002695 -0.000000736 8 7 0.000003288 -0.000000380 0.000001202 9 8 -0.000005991 -0.000001191 -0.000004354 10 8 0.000003516 -0.000000597 -0.000000522 11 1 -0.000001243 -0.000001909 0.000002090 12 1 0.000001202 0.000000010 -0.000000817 13 17 -0.000003581 0.000003655 0.000000874 14 1 0.000002212 0.000002958 0.000001892 15 7 0.000007003 -0.000004141 0.000002313 16 8 0.000001195 -0.000002124 0.000001669 17 8 -0.000001146 -0.000001262 0.000002305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022008 RMS 0.000006441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013452 RMS 0.000003294 Search for a local minimum. Step number 18 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 11 12 13 14 15 16 17 18 DE= -7.04D-08 DEPred=-6.74D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.48D-03 DXMaxT set to 4.00D-01 ITU= 0 0 1 1 1 1 1 1 1 0 -1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00168 0.00233 0.00473 0.01278 0.01472 Eigenvalues --- 0.01606 0.01733 0.02085 0.02539 0.02795 Eigenvalues --- 0.02855 0.05127 0.07468 0.07884 0.08376 Eigenvalues --- 0.10376 0.14676 0.15298 0.16020 0.16774 Eigenvalues --- 0.19438 0.22031 0.22742 0.24208 0.24434 Eigenvalues --- 0.24987 0.25291 0.26083 0.27664 0.29281 Eigenvalues --- 0.30049 0.31907 0.33235 0.33330 0.33395 Eigenvalues --- 0.33702 0.35833 0.39102 0.44105 0.51585 Eigenvalues --- 0.54569 0.90291 0.91972 0.94734 0.94868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.52512401D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.02192 -0.04774 0.01624 0.00959 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010900 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78737 -0.00000 0.00002 -0.00000 0.00002 2.78739 R2 2.77056 -0.00000 0.00001 -0.00001 0.00000 2.77056 R3 2.06900 -0.00000 0.00001 -0.00001 -0.00001 2.06899 R4 3.32743 -0.00001 -0.00013 -0.00008 -0.00020 3.32722 R5 2.62038 -0.00001 0.00001 -0.00005 -0.00004 2.62034 R6 3.19856 0.00000 -0.00001 0.00002 0.00001 3.19857 R7 2.64208 0.00001 0.00000 0.00003 0.00003 2.64211 R8 2.05003 -0.00000 -0.00000 -0.00000 -0.00000 2.05003 R9 2.67489 -0.00001 0.00000 -0.00003 -0.00003 2.67486 R10 2.05337 0.00000 -0.00000 0.00000 0.00000 2.05337 R11 2.56982 0.00000 -0.00001 0.00001 0.00001 2.56983 R12 2.81534 0.00000 0.00000 0.00001 0.00002 2.81536 R13 2.05237 0.00000 -0.00000 0.00000 0.00000 2.05237 R14 2.31118 -0.00001 0.00000 -0.00001 -0.00001 2.31117 R15 2.30758 0.00000 0.00000 0.00000 0.00000 2.30758 R16 2.26286 -0.00000 0.00000 0.00000 0.00000 2.26287 R17 2.25926 0.00000 0.00001 0.00000 0.00001 2.25927 A1 2.04362 -0.00000 -0.00001 -0.00001 -0.00002 2.04360 A2 1.97009 0.00000 -0.00003 0.00002 -0.00001 1.97008 A3 1.93683 -0.00000 0.00002 -0.00001 0.00001 1.93684 A4 1.98074 0.00000 -0.00003 0.00001 -0.00001 1.98073 A5 1.81500 -0.00000 0.00005 -0.00006 -0.00001 1.81499 A6 1.67320 0.00000 0.00001 0.00005 0.00006 1.67326 A7 2.11089 0.00000 0.00000 0.00001 0.00001 2.11090 A8 2.05989 -0.00000 0.00000 -0.00001 -0.00001 2.05988 A9 2.11235 -0.00000 -0.00000 0.00000 -0.00000 2.11235 A10 2.08204 -0.00000 0.00000 0.00000 0.00000 2.08205 A11 2.10129 0.00000 -0.00000 0.00002 0.00002 2.10131 A12 2.09972 -0.00000 -0.00000 -0.00002 -0.00002 2.09970 A13 2.11547 -0.00000 -0.00000 0.00000 -0.00000 2.11546 A14 2.10560 -0.00000 -0.00000 -0.00002 -0.00002 2.10557 A15 2.06212 0.00000 0.00001 0.00002 0.00002 2.06215 A16 2.12776 -0.00000 0.00001 -0.00001 0.00000 2.12776 A17 2.07084 0.00000 -0.00000 0.00001 0.00000 2.07084 A18 2.08452 0.00000 -0.00000 0.00000 -0.00000 2.08452 A19 2.08481 -0.00000 0.00000 0.00000 0.00001 2.08481 A20 2.08736 0.00000 0.00000 0.00001 0.00001 2.08737 A21 2.11048 -0.00000 -0.00001 -0.00002 -0.00002 2.11046 A22 2.02485 -0.00000 -0.00000 -0.00001 -0.00001 2.02484 A23 2.03010 0.00001 0.00000 0.00002 0.00002 2.03013 A24 2.22823 -0.00000 0.00000 -0.00002 -0.00001 2.22822 A25 1.94192 -0.00000 0.00002 -0.00000 0.00001 1.94194 A26 2.01890 -0.00000 0.00001 0.00000 0.00001 2.01891 A27 2.32219 0.00000 -0.00003 -0.00000 -0.00003 2.32217 D1 0.06590 -0.00000 0.00000 -0.00003 -0.00003 0.06588 D2 -3.08676 -0.00000 0.00002 -0.00007 -0.00005 -3.08681 D3 2.41455 0.00000 -0.00008 0.00000 -0.00008 2.41447 D4 -0.73811 -0.00000 -0.00006 -0.00004 -0.00010 -0.73822 D5 -2.01346 0.00000 -0.00007 0.00007 -0.00000 -2.01346 D6 1.11707 0.00000 -0.00005 0.00002 -0.00003 1.11704 D7 -0.04548 0.00000 0.00002 0.00000 0.00002 -0.04546 D8 3.13124 0.00000 0.00004 -0.00005 -0.00001 3.13123 D9 -2.38947 -0.00000 0.00011 -0.00003 0.00007 -2.38940 D10 0.78725 -0.00000 0.00012 -0.00008 0.00004 0.78729 D11 2.09787 -0.00000 0.00008 -0.00006 0.00002 2.09789 D12 -1.00859 -0.00000 0.00010 -0.00011 -0.00002 -1.00861 D13 -3.10794 -0.00000 -0.00016 -0.00003 -0.00019 -3.10813 D14 0.01643 -0.00000 -0.00017 -0.00004 -0.00021 0.01622 D15 0.96327 0.00000 -0.00019 0.00003 -0.00016 0.96311 D16 -2.19554 0.00000 -0.00020 0.00002 -0.00018 -2.19573 D17 -1.06148 -0.00000 -0.00018 0.00001 -0.00017 -1.06164 D18 2.06290 -0.00000 -0.00019 0.00000 -0.00019 2.06271 D19 -0.03988 0.00000 -0.00003 0.00002 -0.00002 -0.03989 D20 3.11924 0.00000 -0.00003 0.00005 0.00002 3.11926 D21 3.11312 0.00000 -0.00005 0.00006 0.00001 3.11313 D22 -0.01095 0.00000 -0.00004 0.00009 0.00005 -0.01091 D23 -0.00760 0.00000 0.00004 0.00002 0.00006 -0.00754 D24 3.13182 0.00000 0.00006 0.00001 0.00007 3.13189 D25 3.11649 0.00000 0.00003 -0.00000 0.00003 3.11652 D26 -0.02728 0.00000 0.00005 -0.00001 0.00003 -0.02725 D27 0.02815 -0.00000 -0.00001 -0.00005 -0.00007 0.02808 D28 -3.12558 -0.00000 0.00000 0.00002 0.00002 -3.12556 D29 -3.11132 -0.00000 -0.00003 -0.00004 -0.00007 -3.11140 D30 0.01813 -0.00000 -0.00001 0.00003 0.00001 0.01815 D31 0.00051 0.00000 -0.00002 0.00004 0.00002 0.00053 D32 3.10650 0.00000 -0.00004 0.00009 0.00005 3.10655 D33 -3.12886 -0.00000 -0.00003 -0.00003 -0.00007 -3.12892 D34 -0.02287 -0.00000 -0.00005 0.00002 -0.00003 -0.02290 D35 0.00962 0.00000 0.00007 0.00014 0.00020 0.00982 D36 -3.13349 -0.00000 0.00007 0.00011 0.00018 -3.13331 D37 3.13938 0.00000 0.00008 0.00021 0.00028 3.13967 D38 -0.00373 0.00000 0.00008 0.00018 0.00027 -0.00346 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000562 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-3.333231D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.475 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4661 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,15) 1.7608 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R6 R(2,13) 1.6926 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3981 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0848 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4155 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3599 -DE/DX = 0.0 ! ! R12 R(5,8) 1.4898 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0861 -DE/DX = 0.0 ! ! R14 R(8,9) 1.223 -DE/DX = 0.0 ! ! R15 R(8,10) 1.2211 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1975 -DE/DX = 0.0 ! ! R17 R(15,17) 1.1955 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.0908 -DE/DX = 0.0 ! ! A2 A(2,1,14) 112.878 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.9724 -DE/DX = 0.0 ! ! A4 A(6,1,14) 113.4883 -DE/DX = 0.0 ! ! A5 A(6,1,15) 103.992 -DE/DX = 0.0 ! ! A6 A(14,1,15) 95.8672 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9452 -DE/DX = 0.0 ! ! A8 A(1,2,13) 118.0231 -DE/DX = 0.0 ! ! A9 A(3,2,13) 121.0285 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.2924 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.3951 -DE/DX = 0.0 ! ! A12 A(4,3,12) 120.3048 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.2072 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.6418 -DE/DX = 0.0 ! ! A15 A(5,4,11) 118.1509 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.9119 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.6504 -DE/DX = 0.0 ! ! A18 A(6,5,8) 119.4341 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.4505 -DE/DX = 0.0 ! ! A20 A(1,6,7) 119.5967 -DE/DX = 0.0 ! ! A21 A(5,6,7) 120.9215 -DE/DX = 0.0 ! ! A22 A(5,8,9) 116.0151 -DE/DX = 0.0 ! ! A23 A(5,8,10) 116.3164 -DE/DX = 0.0 ! ! A24 A(9,8,10) 127.6684 -DE/DX = 0.0 ! ! A25 A(1,15,16) 111.2639 -DE/DX = 0.0 ! ! A26 A(1,15,17) 115.6744 -DE/DX = 0.0 ! ! A27 A(16,15,17) 133.0519 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 3.776 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -176.8582 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 138.3433 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -42.2908 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -115.3626 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 64.0032 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.6058 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 179.4068 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -136.9066 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 45.1061 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 120.1992 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -57.7882 -DE/DX = 0.0 ! ! D13 D(2,1,15,16) -178.072 -DE/DX = 0.0 ! ! D14 D(2,1,15,17) 0.9414 -DE/DX = 0.0 ! ! D15 D(6,1,15,16) 55.1913 -DE/DX = 0.0 ! ! D16 D(6,1,15,17) -125.7953 -DE/DX = 0.0 ! ! D17 D(14,1,15,16) -60.8181 -DE/DX = 0.0 ! ! D18 D(14,1,15,17) 118.1953 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -2.2848 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 178.7191 -DE/DX = 0.0 ! ! D21 D(13,2,3,4) 178.3685 -DE/DX = 0.0 ! ! D22 D(13,2,3,12) -0.6276 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.4353 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 179.4401 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 178.5617 -DE/DX = 0.0 ! ! D26 D(12,3,4,11) -1.5629 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 1.6126 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -179.0826 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -178.2658 -DE/DX = 0.0 ! ! D30 D(11,4,5,8) 1.039 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.0291 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 177.9891 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -179.2704 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) -1.3104 -DE/DX = 0.0 ! ! D35 D(4,5,8,9) 0.5511 -DE/DX = 0.0 ! ! D36 D(4,5,8,10) -179.5359 -DE/DX = 0.0 ! ! D37 D(6,5,8,9) 179.8735 -DE/DX = 0.0 ! ! D38 D(6,5,8,10) -0.2135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083488 -0.171422 0.156366 2 6 0 0.112272 -0.074352 1.627902 3 6 0 1.307878 -0.160707 2.324937 4 6 0 2.494429 -0.390489 1.622041 5 6 0 2.495160 -0.545269 0.215037 6 6 0 1.355048 -0.446552 -0.519610 7 1 0 1.378909 -0.535970 -1.601727 8 7 0 3.789572 -0.808613 -0.473943 9 8 0 4.775208 -0.883031 0.246310 10 8 0 3.742262 -0.926258 -1.688462 11 1 0 3.444755 -0.453058 2.145161 12 1 0 1.321136 -0.067438 3.405670 13 17 0 -1.354924 0.161817 2.438136 14 1 0 -0.748115 -0.779758 -0.213897 15 7 0 -0.463660 1.339108 -0.564287 16 8 0 -0.524564 1.254165 -1.757171 17 8 0 -0.713688 2.219392 0.205074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475015 0.000000 3 C 2.490371 1.386648 0.000000 4 C 2.829988 2.403050 1.398129 0.000000 5 C 2.441181 2.810001 2.451368 1.415492 0.000000 6 C 1.466118 2.508950 2.859262 2.426520 1.359892 7 H 2.214023 3.499709 3.945195 3.414415 2.132308 8 N 3.812920 4.298770 3.796356 2.499074 1.489814 9 O 4.746231 4.930084 4.106679 2.708724 2.305142 10 O 4.166508 4.990074 4.756013 3.578207 2.307320 11 H 3.915704 3.393585 2.164262 1.086595 2.153046 12 H 3.478586 2.149851 1.084831 2.159239 3.433190 13 Cl 2.717821 1.692606 2.684651 3.973483 4.501697 14 H 1.094866 2.151764 3.325059 3.746504 3.279909 15 N 1.760799 2.671191 3.706132 4.064705 3.593443 16 O 2.462448 3.691780 4.692901 4.820610 4.030670 17 O 2.520685 2.822749 3.774311 4.371646 4.235582 6 7 8 9 10 6 C 0.000000 7 H 1.086068 0.000000 8 N 2.461723 2.675356 0.000000 9 O 3.531946 3.882080 1.223021 0.000000 10 O 2.700949 2.396932 1.221120 2.193670 0.000000 11 H 3.386431 4.279458 2.665525 2.358095 3.874156 12 H 3.943691 5.029601 4.657673 4.751564 5.705226 13 Cl 4.057378 4.927599 5.990640 6.593506 6.647858 14 H 2.151228 2.551418 4.545224 5.543424 4.728561 15 N 2.549171 2.826173 4.765590 5.748104 4.907690 16 O 2.820805 2.617624 4.951111 6.055504 4.792157 17 O 3.451390 3.903269 5.468933 6.305133 5.773740 11 12 13 14 15 11 H 0.000000 12 H 2.499469 0.000000 13 Cl 4.847764 2.854816 0.000000 14 H 4.822037 4.229712 2.878899 0.000000 15 N 5.082191 4.574322 3.345880 2.166398 0.000000 16 O 5.822225 5.639874 4.413992 2.562911 1.197455 17 O 5.310233 4.428760 3.103444 3.028469 1.195546 16 17 16 O 0.000000 17 O 2.194958 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740182 0.396660 -0.654258 2 6 0 -1.190966 -0.934955 -0.207865 3 6 0 -0.294466 -1.850768 0.321629 4 6 0 1.062440 -1.520231 0.387334 5 6 0 1.537193 -0.273075 -0.084714 6 6 0 0.698837 0.670131 -0.591496 7 1 0 1.076417 1.634243 -0.919316 8 7 0 2.997441 0.011578 -0.005995 9 8 0 3.693061 -0.878803 0.462102 10 8 0 3.359123 1.103146 -0.416847 11 1 0 1.782669 -2.217655 0.806331 12 1 0 -0.639107 -2.819932 0.666304 13 17 0 -2.836822 -1.305023 -0.346155 14 1 0 -1.203091 0.709176 -1.595948 15 7 0 -1.458434 1.667828 0.329946 16 8 0 -1.125235 2.752924 -0.051425 17 8 0 -2.177086 1.297376 1.210648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1618364 0.4753948 0.3629196 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77534 -19.42557 -19.42243 -19.35235 -19.35137 Alpha occ. eigenvalues -- -14.80342 -14.74488 -10.51096 -10.47594 -10.46252 Alpha occ. eigenvalues -- -10.46087 -10.45470 -10.43381 -9.69106 -7.45511 Alpha occ. eigenvalues -- -7.44637 -7.44379 -1.46407 -1.39794 -1.30854 Alpha occ. eigenvalues -- -1.22911 -1.13428 -1.08149 -1.01109 -0.99379 Alpha occ. eigenvalues -- -0.89005 -0.88435 -0.83872 -0.80371 -0.76123 Alpha occ. eigenvalues -- -0.75674 -0.73962 -0.73070 -0.71273 -0.70440 Alpha occ. eigenvalues -- -0.70195 -0.68314 -0.66618 -0.66281 -0.62001 Alpha occ. eigenvalues -- -0.60642 -0.59004 -0.56055 -0.53900 -0.52625 Alpha occ. eigenvalues -- -0.52281 -0.50438 -0.48046 -0.47292 -0.47282 Alpha occ. eigenvalues -- -0.46147 Alpha virt. eigenvalues -- -0.35667 -0.27160 -0.26052 -0.21506 -0.17695 Alpha virt. eigenvalues -- -0.15812 -0.09657 -0.07649 -0.05374 -0.04172 Alpha virt. eigenvalues -- -0.01859 -0.00254 0.02727 0.04450 0.06018 Alpha virt. eigenvalues -- 0.07023 0.09260 0.11017 0.17962 0.18547 Alpha virt. eigenvalues -- 0.20378 0.22708 0.22951 0.25132 0.27592 Alpha virt. eigenvalues -- 0.28577 0.28904 0.30255 0.33842 0.35573 Alpha virt. eigenvalues -- 0.36660 0.37206 0.37510 0.37902 0.41369 Alpha virt. eigenvalues -- 0.41649 0.41895 0.44927 0.49527 0.50161 Alpha virt. eigenvalues -- 0.52546 0.53978 0.55220 0.56940 0.59301 Alpha virt. eigenvalues -- 0.60201 0.61675 0.62739 0.63411 0.65266 Alpha virt. eigenvalues -- 0.65332 0.66069 0.67278 0.68351 0.71073 Alpha virt. eigenvalues -- 0.71643 0.73949 0.74725 0.76382 0.78949 Alpha virt. eigenvalues -- 0.79570 0.81172 0.82587 0.84151 0.85117 Alpha virt. eigenvalues -- 0.85909 0.86991 0.88298 0.90556 0.92581 Alpha virt. eigenvalues -- 0.93011 0.99597 1.02935 1.04950 1.06367 Alpha virt. eigenvalues -- 1.09209 1.12911 1.15238 1.18486 1.20046 Alpha virt. eigenvalues -- 1.21174 1.22016 1.22422 1.25496 1.27784 Alpha virt. eigenvalues -- 1.30637 1.35597 1.36312 1.41115 1.45165 Alpha virt. eigenvalues -- 1.47931 1.51028 1.51731 1.53460 1.55831 Alpha virt. eigenvalues -- 1.58469 1.60766 1.62016 1.63810 1.64493 Alpha virt. eigenvalues -- 1.66240 1.67894 1.71220 1.72566 1.76006 Alpha virt. eigenvalues -- 1.76830 1.78638 1.80167 1.82584 1.87206 Alpha virt. eigenvalues -- 1.90076 1.92943 1.95159 1.96001 1.97104 Alpha virt. eigenvalues -- 1.98052 1.99886 2.04141 2.07497 2.16890 Alpha virt. eigenvalues -- 2.17962 2.22889 2.25424 2.31962 2.32185 Alpha virt. eigenvalues -- 2.34297 2.37269 2.40882 2.49592 2.51259 Alpha virt. eigenvalues -- 2.53264 2.53767 2.56790 2.57928 2.64549 Alpha virt. eigenvalues -- 2.66004 2.70695 2.72423 2.73990 2.83722 Alpha virt. eigenvalues -- 2.87824 2.96200 3.09850 3.43562 3.57726 Alpha virt. eigenvalues -- 3.62216 3.68276 3.72680 3.83962 3.84733 Alpha virt. eigenvalues -- 3.91088 3.96786 4.08217 4.16999 4.22469 Alpha virt. eigenvalues -- 4.47203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.476160 0.298383 -0.042221 -0.028883 -0.011519 0.286999 2 C 0.298383 5.063762 0.486050 -0.014098 -0.025017 -0.040820 3 C -0.042221 0.486050 4.980668 0.441015 -0.027510 -0.020324 4 C -0.028883 -0.014098 0.441015 5.031559 0.433043 -0.083731 5 C -0.011519 -0.025017 -0.027510 0.433043 4.921236 0.500034 6 C 0.286999 -0.040820 -0.020324 -0.083731 0.500034 5.161304 7 H -0.032503 0.003117 -0.000151 0.005041 -0.015967 0.338379 8 N 0.003965 -0.000180 0.004016 -0.034704 0.157717 -0.042525 9 O -0.000074 -0.000012 0.001247 0.005221 -0.104769 0.008143 10 O 0.000983 -0.000010 -0.000034 0.006850 -0.107300 0.006916 11 H -0.000149 0.003792 -0.028760 0.343279 -0.026045 0.005724 12 H 0.003864 -0.038837 0.371332 -0.027829 0.003007 -0.000013 13 Cl -0.071342 0.321673 -0.070489 0.003082 0.000242 0.004435 14 H 0.354448 -0.028134 0.001816 0.000199 0.000144 -0.022654 15 N 0.171937 -0.019950 0.000884 -0.000873 0.000837 -0.029376 16 O -0.092445 0.003674 -0.000045 0.000025 0.000826 0.000466 17 O -0.080252 -0.003571 -0.000438 0.000111 0.000403 -0.000567 7 8 9 10 11 12 1 C -0.032503 0.003965 -0.000074 0.000983 -0.000149 0.003864 2 C 0.003117 -0.000180 -0.000012 -0.000010 0.003792 -0.038837 3 C -0.000151 0.004016 0.001247 -0.000034 -0.028760 0.371332 4 C 0.005041 -0.034704 0.005221 0.006850 0.343279 -0.027829 5 C -0.015967 0.157717 -0.104769 -0.107300 -0.026045 0.003007 6 C 0.338379 -0.042525 0.008143 0.006916 0.005724 -0.000013 7 H 0.407493 -0.009986 0.000205 0.018366 -0.000084 0.000006 8 N -0.009986 5.933961 0.283553 0.292632 -0.010140 -0.000031 9 O 0.000205 0.283553 8.220003 -0.097468 0.019228 0.000004 10 O 0.018366 0.292632 -0.097468 8.216136 0.000194 0.000000 11 H -0.000084 -0.010140 0.019228 0.000194 0.418260 -0.003623 12 H 0.000006 -0.000031 0.000004 0.000000 -0.003623 0.442275 13 Cl -0.000062 0.000002 0.000000 0.000000 -0.000082 -0.000760 14 H -0.001510 -0.000034 0.000001 0.000002 0.000009 -0.000091 15 N -0.002981 -0.000003 0.000000 -0.000001 -0.000000 -0.000005 16 O 0.007362 -0.000002 -0.000000 0.000000 -0.000000 0.000000 17 O 0.000077 0.000000 -0.000000 -0.000000 -0.000000 0.000001 13 14 15 16 17 1 C -0.071342 0.354448 0.171937 -0.092445 -0.080252 2 C 0.321673 -0.028134 -0.019950 0.003674 -0.003571 3 C -0.070489 0.001816 0.000884 -0.000045 -0.000438 4 C 0.003082 0.000199 -0.000873 0.000025 0.000111 5 C 0.000242 0.000144 0.000837 0.000826 0.000403 6 C 0.004435 -0.022654 -0.029376 0.000466 -0.000567 7 H -0.000062 -0.001510 -0.002981 0.007362 0.000077 8 N 0.000002 -0.000034 -0.000003 -0.000002 0.000000 9 O 0.000000 0.000001 0.000000 -0.000000 -0.000000 10 O 0.000000 0.000002 -0.000001 0.000000 -0.000000 11 H -0.000082 0.000009 -0.000000 -0.000000 -0.000000 12 H -0.000760 -0.000091 -0.000005 0.000000 0.000001 13 Cl 16.562606 0.000284 -0.003078 0.000031 0.006187 14 H 0.000284 0.409855 -0.014445 -0.001305 0.000202 15 N -0.003078 -0.014445 5.767456 0.269766 0.319789 16 O 0.000031 -0.001305 0.269766 8.113184 -0.081274 17 O 0.006187 0.000202 0.319789 -0.081274 8.073809 Mulliken charges: 1 1 C -0.237350 2 C -0.009822 3 C -0.097057 4 C -0.079306 5 C 0.300637 6 C -0.072392 7 H 0.283198 8 N 0.421758 9 O -0.335283 10 O -0.337268 11 H 0.278399 12 H 0.250699 13 Cl 0.247271 14 H 0.301213 15 N 0.540043 16 O -0.220264 17 O -0.234476 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063863 2 C -0.009822 3 C 0.153642 4 C 0.199093 5 C 0.300637 6 C 0.210806 8 N 0.421758 9 O -0.335283 10 O -0.337268 13 Cl 0.247271 15 N 0.540043 16 O -0.220264 17 O -0.234476 Electronic spatial extent (au): = 2765.3430 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4381 Y= -3.0630 Z= -1.2815 Tot= 4.7796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.7107 YY= -63.6292 ZZ= -71.7754 XY= -0.1200 XZ= 3.0841 YZ= -3.1571 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6722 YY= 5.4092 ZZ= -2.7370 XY= -0.1200 XZ= 3.0841 YZ= -3.1571 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.3977 YYY= -14.5098 ZZZ= -0.4728 XYY= -6.4743 XXY= -9.5520 XXZ= -7.2009 XZZ= 0.5619 YZZ= 5.7194 YYZ= 7.5576 XYZ= 1.3085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2203.3915 YYYY= -830.1604 ZZZZ= -175.4471 XXXY= 21.7802 XXXZ= 6.6823 YYYX= -5.3409 YYYZ= -17.8809 ZZZX= 2.1312 ZZZY= -1.7503 XXYY= -488.8807 XXZZ= -380.3812 YYZZ= -170.1312 XXYZ= 9.3840 YYXZ= 3.7355 ZZXY= -3.6295 N-N= 8.751008846627D+02 E-N=-4.322325013848D+03 KE= 1.093996820980D+03 B after Tr= -0.022291 -0.144098 0.014397 Rot= 0.999619 -0.025589 0.004757 -0.009186 Ang= -3.16 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 N,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 O,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,2,A10,1,D9,0 Cl,2,B12,3,A11,4,D10,0 H,1,B13,2,A12,3,D11,0 N,1,B14,2,A13,3,D12,0 O,15,B15,1,A14,2,D13,0 O,15,B16,1,A15,2,D14,0 Variables: B1=1.47501526 B2=1.38664751 B3=1.39812924 B4=1.41549171 B5=1.4661182 B6=1.08606773 B7=1.48981422 B8=1.22302132 B9=1.22112011 B10=1.08659457 B11=1.08483092 B12=1.69260644 B13=1.09486615 B14=1.76079866 B15=1.19745465 B16=1.19554649 A1=120.94522061 A2=119.29238762 A3=121.20724235 A4=117.09083087 A5=119.59673879 A6=119.43406645 A7=116.01508061 A8=116.3164481 A9=118.15089451 A10=120.39513885 A11=121.02853653 A12=112.87800686 A13=110.97244716 A14=111.26394718 A15=115.67442025 D1=-2.28482972 D2=-0.4352964 D3=3.77598663 D4=179.40684066 D5=-179.2703925 D6=179.87348156 D7=-0.21349221 D8=-178.26579107 D9=178.71906325 D10=178.36846843 D11=138.34334041 D12=-115.36262907 D13=-178.07202736 D14=0.94142051 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C6H4Cl1N2O4(1+)\BESSELMAN\14 -Jul-2021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H4O4N2Cl( +1) ortho-nitration of para-chloronitrobenzene\\1,1\C,0.0834882379,-0. 1714220502,0.1563656408\C,0.1122716483,-0.07435241,1.6279019182\C,1.30 78784555,-0.160707445,2.3249374224\C,2.4944291889,-0.3904888048,1.6220 410859\C,2.495159909,-0.5452686924,0.215037379\C,1.3550476582,-0.44655 24297,-0.5196095812\H,1.3789086306,-0.5359695212,-1.6017271177\N,3.789 5718261,-0.8086128346,-0.4739430786\O,4.7752077152,-0.8830310946,0.246 3103282\O,3.7422616647,-0.9262577329,-1.688461809\H,3.4447548423,-0.45 30583619,2.145160535\H,1.3211358872,-0.0674377962,3.4056701062\Cl,-1.3 549235752,0.1618165787,2.4381358037\H,-0.7481152243,-0.7797583665,-0.2 138970856\N,-0.4636596345,1.3391078982,-0.5642871292\O,-0.5245641335,1 .2541650499,-1.7571714451\O,-0.7136879544,2.2193922431,0.2050741176\\V ersion=ES64L-G16RevC.01\State=1-A\HF=-1101.087588\RMSD=7.139e-09\RMSF= 6.441e-06\Dipole=-1.1659331,-0.4516727,1.4045112\Quadrupole=0.1825604, -3.9508912,3.7683308,1.316451,2.3465203,-0.8630731\PG=C01 [X(C6H4Cl1N2 O4)]\\@ The archive entry for this job was punched. CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 1 hours 27 minutes 41.3 seconds. Elapsed time: 0 days 0 hours 7 minutes 23.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 14 07:52:11 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" --------------------------------------------------------- C6H4O4N2Cl(+1) ortho-nitration of para-chloronitrobenzene --------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0834882379,-0.1714220502,0.1563656408 C,0,0.1122716483,-0.07435241,1.6279019182 C,0,1.3078784555,-0.160707445,2.3249374224 C,0,2.4944291889,-0.3904888048,1.6220410859 C,0,2.495159909,-0.5452686924,0.215037379 C,0,1.3550476582,-0.4465524297,-0.5196095812 H,0,1.3789086306,-0.5359695212,-1.6017271177 N,0,3.7895718261,-0.8086128346,-0.4739430786 O,0,4.7752077152,-0.8830310946,0.2463103282 O,0,3.7422616647,-0.9262577329,-1.688461809 H,0,3.4447548423,-0.4530583619,2.145160535 H,0,1.3211358872,-0.0674377962,3.4056701062 Cl,0,-1.3549235752,0.1618165787,2.4381358037 H,0,-0.7481152243,-0.7797583665,-0.2138970856 N,0,-0.4636596345,1.3391078982,-0.5642871292 O,0,-0.5245641335,1.2541650499,-1.7571714451 O,0,-0.7136879544,2.2193922431,0.2050741176 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.475 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4661 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.7608 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.6926 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3981 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0848 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4155 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0866 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3599 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.4898 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0861 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.223 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.2211 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.1975 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.1955 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.0908 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 112.878 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.9724 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 113.4883 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 103.992 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 95.8672 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.9452 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 118.0231 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 121.0285 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.2924 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 120.3951 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 120.3048 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.2072 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 120.6418 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 118.1509 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.9119 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 118.6504 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 119.4341 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.4505 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 119.5967 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 120.9215 calculate D2E/DX2 analytically ! ! A22 A(5,8,9) 116.0151 calculate D2E/DX2 analytically ! ! A23 A(5,8,10) 116.3164 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 127.6684 calculate D2E/DX2 analytically ! ! A25 A(1,15,16) 111.2639 calculate D2E/DX2 analytically ! ! A26 A(1,15,17) 115.6744 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 133.0519 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 3.776 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -176.8582 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 138.3433 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) -42.2908 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -115.3626 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,13) 64.0032 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -2.6058 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 179.4068 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,5) -136.9066 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,7) 45.1061 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) 120.1992 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) -57.7882 calculate D2E/DX2 analytically ! ! D13 D(2,1,15,16) -178.072 calculate D2E/DX2 analytically ! ! D14 D(2,1,15,17) 0.9414 calculate D2E/DX2 analytically ! ! D15 D(6,1,15,16) 55.1913 calculate D2E/DX2 analytically ! ! D16 D(6,1,15,17) -125.7953 calculate D2E/DX2 analytically ! ! D17 D(14,1,15,16) -60.8181 calculate D2E/DX2 analytically ! ! D18 D(14,1,15,17) 118.1953 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -2.2848 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) 178.7191 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,4) 178.3685 calculate D2E/DX2 analytically ! ! D22 D(13,2,3,12) -0.6276 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.4353 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 179.4401 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) 178.5617 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,11) -1.5629 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 1.6126 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) -179.0826 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) -178.2658 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,8) 1.039 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.0291 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 177.9891 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,1) -179.2704 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,7) -1.3104 calculate D2E/DX2 analytically ! ! D35 D(4,5,8,9) 0.5511 calculate D2E/DX2 analytically ! ! D36 D(4,5,8,10) -179.5359 calculate D2E/DX2 analytically ! ! D37 D(6,5,8,9) 179.8735 calculate D2E/DX2 analytically ! ! D38 D(6,5,8,10) -0.2135 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083488 -0.171422 0.156366 2 6 0 0.112272 -0.074352 1.627902 3 6 0 1.307878 -0.160707 2.324937 4 6 0 2.494429 -0.390489 1.622041 5 6 0 2.495160 -0.545269 0.215037 6 6 0 1.355048 -0.446552 -0.519610 7 1 0 1.378909 -0.535970 -1.601727 8 7 0 3.789572 -0.808613 -0.473943 9 8 0 4.775208 -0.883031 0.246310 10 8 0 3.742262 -0.926258 -1.688462 11 1 0 3.444755 -0.453058 2.145161 12 1 0 1.321136 -0.067438 3.405670 13 17 0 -1.354924 0.161817 2.438136 14 1 0 -0.748115 -0.779758 -0.213897 15 7 0 -0.463660 1.339108 -0.564287 16 8 0 -0.524564 1.254165 -1.757171 17 8 0 -0.713688 2.219392 0.205074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475015 0.000000 3 C 2.490371 1.386648 0.000000 4 C 2.829988 2.403050 1.398129 0.000000 5 C 2.441181 2.810001 2.451368 1.415492 0.000000 6 C 1.466118 2.508950 2.859262 2.426520 1.359892 7 H 2.214023 3.499709 3.945195 3.414415 2.132308 8 N 3.812920 4.298770 3.796356 2.499074 1.489814 9 O 4.746231 4.930084 4.106679 2.708724 2.305142 10 O 4.166508 4.990074 4.756013 3.578207 2.307320 11 H 3.915704 3.393585 2.164262 1.086595 2.153046 12 H 3.478586 2.149851 1.084831 2.159239 3.433190 13 Cl 2.717821 1.692606 2.684651 3.973483 4.501697 14 H 1.094866 2.151764 3.325059 3.746504 3.279909 15 N 1.760799 2.671191 3.706132 4.064705 3.593443 16 O 2.462448 3.691780 4.692901 4.820610 4.030670 17 O 2.520685 2.822749 3.774311 4.371646 4.235582 6 7 8 9 10 6 C 0.000000 7 H 1.086068 0.000000 8 N 2.461723 2.675356 0.000000 9 O 3.531946 3.882080 1.223021 0.000000 10 O 2.700949 2.396932 1.221120 2.193670 0.000000 11 H 3.386431 4.279458 2.665525 2.358095 3.874156 12 H 3.943691 5.029601 4.657673 4.751564 5.705226 13 Cl 4.057378 4.927599 5.990640 6.593506 6.647858 14 H 2.151228 2.551418 4.545224 5.543424 4.728561 15 N 2.549171 2.826173 4.765590 5.748104 4.907690 16 O 2.820805 2.617624 4.951111 6.055504 4.792157 17 O 3.451390 3.903269 5.468933 6.305133 5.773740 11 12 13 14 15 11 H 0.000000 12 H 2.499469 0.000000 13 Cl 4.847764 2.854816 0.000000 14 H 4.822037 4.229712 2.878899 0.000000 15 N 5.082191 4.574322 3.345880 2.166398 0.000000 16 O 5.822225 5.639874 4.413992 2.562911 1.197455 17 O 5.310233 4.428760 3.103444 3.028469 1.195546 16 17 16 O 0.000000 17 O 2.194958 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740182 0.396660 -0.654258 2 6 0 -1.190966 -0.934955 -0.207865 3 6 0 -0.294466 -1.850768 0.321629 4 6 0 1.062440 -1.520231 0.387334 5 6 0 1.537193 -0.273075 -0.084714 6 6 0 0.698837 0.670131 -0.591496 7 1 0 1.076417 1.634243 -0.919316 8 7 0 2.997441 0.011578 -0.005995 9 8 0 3.693061 -0.878803 0.462102 10 8 0 3.359123 1.103146 -0.416847 11 1 0 1.782669 -2.217655 0.806331 12 1 0 -0.639107 -2.819932 0.666304 13 17 0 -2.836822 -1.305023 -0.346155 14 1 0 -1.203091 0.709176 -1.595948 15 7 0 -1.458434 1.667828 0.329946 16 8 0 -1.125235 2.752924 -0.051425 17 8 0 -2.177086 1.297376 1.210648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1618364 0.4753948 0.3629196 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 875.1008846627 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.69D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626070/Gau-14361.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1101.08758796 A.U. after 3 cycles NFock= 3 Conv=0.11D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 207 NBasis= 207 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 207 NOA= 51 NOB= 51 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=244130612. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.47D-14 1.85D-09 XBig12= 3.13D+02 9.08D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.47D-14 1.85D-09 XBig12= 1.10D+02 2.26D+00. 51 vectors produced by pass 2 Test12= 1.47D-14 1.85D-09 XBig12= 1.16D+00 1.74D-01. 51 vectors produced by pass 3 Test12= 1.47D-14 1.85D-09 XBig12= 8.25D-03 1.68D-02. 51 vectors produced by pass 4 Test12= 1.47D-14 1.85D-09 XBig12= 2.22D-05 5.35D-04. 51 vectors produced by pass 5 Test12= 1.47D-14 1.85D-09 XBig12= 3.20D-08 2.45D-05. 19 vectors produced by pass 6 Test12= 1.47D-14 1.85D-09 XBig12= 3.08D-11 9.10D-07. 3 vectors produced by pass 7 Test12= 1.47D-14 1.85D-09 XBig12= 3.40D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 328 with 54 vectors. Isotropic polarizability for W= 0.000000 111.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77534 -19.42557 -19.42243 -19.35235 -19.35137 Alpha occ. eigenvalues -- -14.80342 -14.74488 -10.51096 -10.47594 -10.46252 Alpha occ. eigenvalues -- -10.46087 -10.45470 -10.43381 -9.69106 -7.45511 Alpha occ. eigenvalues -- -7.44637 -7.44379 -1.46407 -1.39794 -1.30854 Alpha occ. eigenvalues -- -1.22911 -1.13428 -1.08149 -1.01109 -0.99379 Alpha occ. eigenvalues -- -0.89005 -0.88435 -0.83872 -0.80371 -0.76123 Alpha occ. eigenvalues -- -0.75674 -0.73962 -0.73070 -0.71273 -0.70440 Alpha occ. eigenvalues -- -0.70195 -0.68314 -0.66618 -0.66281 -0.62001 Alpha occ. eigenvalues -- -0.60642 -0.59004 -0.56055 -0.53900 -0.52625 Alpha occ. eigenvalues -- -0.52281 -0.50438 -0.48046 -0.47292 -0.47282 Alpha occ. eigenvalues -- -0.46147 Alpha virt. eigenvalues -- -0.35667 -0.27160 -0.26052 -0.21506 -0.17695 Alpha virt. eigenvalues -- -0.15812 -0.09657 -0.07649 -0.05374 -0.04172 Alpha virt. eigenvalues -- -0.01859 -0.00254 0.02727 0.04450 0.06018 Alpha virt. eigenvalues -- 0.07023 0.09260 0.11017 0.17962 0.18547 Alpha virt. eigenvalues -- 0.20378 0.22708 0.22951 0.25132 0.27592 Alpha virt. eigenvalues -- 0.28577 0.28904 0.30255 0.33842 0.35573 Alpha virt. eigenvalues -- 0.36660 0.37206 0.37510 0.37902 0.41369 Alpha virt. eigenvalues -- 0.41649 0.41895 0.44927 0.49527 0.50161 Alpha virt. eigenvalues -- 0.52546 0.53978 0.55220 0.56940 0.59301 Alpha virt. eigenvalues -- 0.60201 0.61675 0.62739 0.63411 0.65266 Alpha virt. eigenvalues -- 0.65332 0.66069 0.67278 0.68351 0.71073 Alpha virt. eigenvalues -- 0.71643 0.73949 0.74725 0.76381 0.78949 Alpha virt. eigenvalues -- 0.79570 0.81172 0.82587 0.84151 0.85117 Alpha virt. eigenvalues -- 0.85909 0.86991 0.88298 0.90556 0.92581 Alpha virt. eigenvalues -- 0.93011 0.99597 1.02935 1.04950 1.06367 Alpha virt. eigenvalues -- 1.09209 1.12911 1.15238 1.18486 1.20046 Alpha virt. eigenvalues -- 1.21174 1.22016 1.22422 1.25496 1.27784 Alpha virt. eigenvalues -- 1.30637 1.35597 1.36312 1.41115 1.45165 Alpha virt. eigenvalues -- 1.47931 1.51028 1.51731 1.53460 1.55831 Alpha virt. eigenvalues -- 1.58469 1.60766 1.62016 1.63810 1.64493 Alpha virt. eigenvalues -- 1.66240 1.67894 1.71220 1.72566 1.76006 Alpha virt. eigenvalues -- 1.76830 1.78638 1.80167 1.82584 1.87206 Alpha virt. eigenvalues -- 1.90076 1.92943 1.95159 1.96001 1.97104 Alpha virt. eigenvalues -- 1.98052 1.99886 2.04141 2.07497 2.16890 Alpha virt. eigenvalues -- 2.17962 2.22889 2.25424 2.31962 2.32185 Alpha virt. eigenvalues -- 2.34297 2.37269 2.40882 2.49592 2.51259 Alpha virt. eigenvalues -- 2.53264 2.53767 2.56790 2.57928 2.64549 Alpha virt. eigenvalues -- 2.66004 2.70695 2.72423 2.73990 2.83722 Alpha virt. eigenvalues -- 2.87824 2.96200 3.09850 3.43562 3.57726 Alpha virt. eigenvalues -- 3.62216 3.68276 3.72680 3.83962 3.84733 Alpha virt. eigenvalues -- 3.91088 3.96786 4.08217 4.16999 4.22469 Alpha virt. eigenvalues -- 4.47203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.476160 0.298383 -0.042221 -0.028883 -0.011519 0.286999 2 C 0.298383 5.063762 0.486050 -0.014098 -0.025017 -0.040820 3 C -0.042221 0.486050 4.980668 0.441015 -0.027510 -0.020324 4 C -0.028883 -0.014098 0.441015 5.031560 0.433043 -0.083731 5 C -0.011519 -0.025017 -0.027510 0.433043 4.921237 0.500034 6 C 0.286999 -0.040820 -0.020324 -0.083731 0.500034 5.161304 7 H -0.032503 0.003117 -0.000151 0.005041 -0.015967 0.338379 8 N 0.003965 -0.000180 0.004016 -0.034704 0.157717 -0.042525 9 O -0.000074 -0.000012 0.001247 0.005221 -0.104769 0.008143 10 O 0.000983 -0.000010 -0.000034 0.006850 -0.107300 0.006916 11 H -0.000149 0.003792 -0.028760 0.343279 -0.026045 0.005724 12 H 0.003864 -0.038837 0.371332 -0.027829 0.003007 -0.000013 13 Cl -0.071342 0.321673 -0.070489 0.003082 0.000242 0.004435 14 H 0.354448 -0.028134 0.001816 0.000199 0.000144 -0.022654 15 N 0.171937 -0.019950 0.000884 -0.000873 0.000837 -0.029376 16 O -0.092445 0.003674 -0.000045 0.000025 0.000826 0.000466 17 O -0.080252 -0.003571 -0.000438 0.000111 0.000403 -0.000567 7 8 9 10 11 12 1 C -0.032503 0.003965 -0.000074 0.000983 -0.000149 0.003864 2 C 0.003117 -0.000180 -0.000012 -0.000010 0.003792 -0.038837 3 C -0.000151 0.004016 0.001247 -0.000034 -0.028760 0.371332 4 C 0.005041 -0.034704 0.005221 0.006850 0.343279 -0.027829 5 C -0.015967 0.157717 -0.104769 -0.107300 -0.026045 0.003007 6 C 0.338379 -0.042525 0.008143 0.006916 0.005724 -0.000013 7 H 0.407493 -0.009986 0.000205 0.018366 -0.000084 0.000006 8 N -0.009986 5.933961 0.283553 0.292632 -0.010140 -0.000031 9 O 0.000205 0.283553 8.220004 -0.097468 0.019228 0.000004 10 O 0.018366 0.292632 -0.097468 8.216135 0.000194 0.000000 11 H -0.000084 -0.010140 0.019228 0.000194 0.418260 -0.003623 12 H 0.000006 -0.000031 0.000004 0.000000 -0.003623 0.442275 13 Cl -0.000062 0.000002 0.000000 0.000000 -0.000082 -0.000760 14 H -0.001510 -0.000034 0.000001 0.000002 0.000009 -0.000091 15 N -0.002981 -0.000003 0.000000 -0.000001 -0.000000 -0.000005 16 O 0.007362 -0.000002 -0.000000 0.000000 -0.000000 0.000000 17 O 0.000077 0.000000 -0.000000 -0.000000 -0.000000 0.000001 13 14 15 16 17 1 C -0.071342 0.354448 0.171937 -0.092445 -0.080252 2 C 0.321673 -0.028134 -0.019950 0.003674 -0.003571 3 C -0.070489 0.001816 0.000884 -0.000045 -0.000438 4 C 0.003082 0.000199 -0.000873 0.000025 0.000111 5 C 0.000242 0.000144 0.000837 0.000826 0.000403 6 C 0.004435 -0.022654 -0.029376 0.000466 -0.000567 7 H -0.000062 -0.001510 -0.002981 0.007362 0.000077 8 N 0.000002 -0.000034 -0.000003 -0.000002 0.000000 9 O 0.000000 0.000001 0.000000 -0.000000 -0.000000 10 O 0.000000 0.000002 -0.000001 0.000000 -0.000000 11 H -0.000082 0.000009 -0.000000 -0.000000 -0.000000 12 H -0.000760 -0.000091 -0.000005 0.000000 0.000001 13 Cl 16.562606 0.000284 -0.003078 0.000031 0.006187 14 H 0.000284 0.409855 -0.014445 -0.001305 0.000202 15 N -0.003078 -0.014445 5.767456 0.269766 0.319789 16 O 0.000031 -0.001305 0.269766 8.113184 -0.081274 17 O 0.006187 0.000202 0.319789 -0.081274 8.073808 Mulliken charges: 1 1 C -0.237350 2 C -0.009822 3 C -0.097057 4 C -0.079306 5 C 0.300636 6 C -0.072392 7 H 0.283198 8 N 0.421758 9 O -0.335284 10 O -0.337267 11 H 0.278399 12 H 0.250699 13 Cl 0.247271 14 H 0.301213 15 N 0.540043 16 O -0.220264 17 O -0.234476 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063863 2 C -0.009822 3 C 0.153642 4 C 0.199093 5 C 0.300636 6 C 0.210806 8 N 0.421758 9 O -0.335284 10 O -0.337267 13 Cl 0.247271 15 N 0.540043 16 O -0.220264 17 O -0.234476 APT charges: 1 1 C -0.487614 2 C 0.664580 3 C -0.415968 4 C 0.481511 5 C -0.198152 6 C 0.091339 7 H 0.154951 8 N 1.046550 9 O -0.529602 10 O -0.532794 11 H 0.168988 12 H 0.117992 13 Cl -0.213439 14 H 0.191256 15 N 1.610866 16 O -0.611339 17 O -0.539123 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.296359 2 C 0.664580 3 C -0.297976 4 C 0.650499 5 C -0.198152 6 C 0.246290 8 N 1.046550 9 O -0.529602 10 O -0.532794 13 Cl -0.213439 15 N 1.610866 16 O -0.611339 17 O -0.539123 Electronic spatial extent (au): = 2765.3430 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4381 Y= -3.0630 Z= -1.2815 Tot= 4.7796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.7107 YY= -63.6292 ZZ= -71.7754 XY= -0.1200 XZ= 3.0841 YZ= -3.1571 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6722 YY= 5.4092 ZZ= -2.7370 XY= -0.1200 XZ= 3.0841 YZ= -3.1571 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.3978 YYY= -14.5098 ZZZ= -0.4728 XYY= -6.4743 XXY= -9.5519 XXZ= -7.2009 XZZ= 0.5619 YZZ= 5.7194 YYZ= 7.5576 XYZ= 1.3084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2203.3916 YYYY= -830.1605 ZZZZ= -175.4471 XXXY= 21.7805 XXXZ= 6.6821 YYYX= -5.3408 YYYZ= -17.8808 ZZZX= 2.1312 ZZZY= -1.7503 XXYY= -488.8807 XXZZ= -380.3812 YYZZ= -170.1312 XXYZ= 9.3840 YYXZ= 3.7355 ZZXY= -3.6295 N-N= 8.751008846627D+02 E-N=-4.322325012612D+03 KE= 1.093996820573D+03 Exact polarizability: 153.520 -2.050 123.079 1.518 -10.403 56.799 Approx polarizability: 276.048 -10.908 265.040 -3.413 -39.532 111.101 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.1923 -1.3254 -0.0034 0.0009 0.0013 3.2520 Low frequencies --- 38.9021 48.1067 76.0885 Diagonal vibrational polarizability: 82.3765492 199.9114717 57.1117645 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 38.9002 48.1065 76.0885 Red. masses -- 14.4993 14.4533 6.7266 Frc consts -- 0.0129 0.0197 0.0229 IR Inten -- 0.7137 3.0525 18.2387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.13 0.01 0.01 0.04 -0.00 -0.05 -0.09 2 6 -0.03 -0.01 -0.10 0.00 0.00 0.04 -0.01 0.00 0.02 3 6 -0.06 0.02 -0.02 0.01 -0.04 -0.05 -0.05 0.12 0.31 4 6 -0.06 0.04 0.04 0.02 -0.05 -0.08 -0.06 0.13 0.31 5 6 -0.04 0.01 -0.02 0.01 -0.01 0.03 -0.03 0.03 0.08 6 6 -0.02 -0.03 -0.14 0.01 0.02 0.10 -0.02 -0.04 -0.10 7 1 -0.00 -0.07 -0.21 0.00 0.06 0.18 -0.00 -0.10 -0.23 8 7 -0.05 0.03 0.05 0.02 -0.02 0.06 -0.02 -0.00 -0.05 9 8 -0.08 0.11 0.28 0.07 -0.23 -0.43 0.02 -0.08 -0.26 10 8 -0.02 -0.04 -0.10 -0.04 0.19 0.55 -0.05 0.04 0.04 11 1 -0.08 0.07 0.13 0.03 -0.10 -0.17 -0.08 0.21 0.47 12 1 -0.07 0.04 0.02 0.02 -0.05 -0.09 -0.07 0.19 0.46 13 17 -0.04 0.03 -0.11 -0.01 0.03 0.10 0.02 -0.08 -0.17 14 1 -0.09 0.05 -0.06 0.09 -0.08 -0.03 -0.09 0.01 -0.02 15 7 0.11 -0.04 0.07 -0.02 -0.00 -0.14 0.03 0.03 0.07 16 8 -0.28 -0.02 -0.20 -0.26 -0.00 -0.37 0.08 0.02 0.10 17 8 0.61 -0.11 0.44 0.18 0.05 0.06 0.04 -0.00 0.05 4 5 6 A A A Frequencies -- 84.5706 147.0587 174.4116 Red. masses -- 11.4555 11.2854 10.4768 Frc consts -- 0.0483 0.1438 0.1878 IR Inten -- 4.9099 0.8279 94.8807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.14 -0.23 -0.06 -0.00 0.21 -0.05 0.09 0.26 2 6 -0.04 -0.08 -0.10 -0.03 -0.06 0.08 -0.08 0.00 0.12 3 6 -0.02 -0.06 -0.08 0.01 -0.12 -0.09 -0.08 -0.04 0.03 4 6 -0.03 -0.04 -0.10 0.02 -0.13 -0.10 -0.06 -0.04 0.07 5 6 -0.05 -0.05 -0.15 -0.03 -0.06 0.05 -0.03 -0.01 0.15 6 6 -0.06 -0.15 -0.32 -0.07 -0.01 0.21 -0.02 0.05 0.30 7 1 -0.06 -0.17 -0.39 -0.09 0.04 0.32 -0.03 0.10 0.45 8 7 -0.10 0.11 0.07 -0.05 0.00 -0.01 -0.04 0.08 -0.02 9 8 -0.05 0.15 0.07 0.01 0.06 0.00 0.09 0.16 -0.09 10 8 -0.18 0.22 0.28 -0.12 0.01 -0.07 -0.20 0.10 -0.13 11 1 -0.02 -0.00 -0.04 0.04 -0.19 -0.26 -0.07 -0.09 0.02 12 1 -0.02 -0.03 -0.00 0.04 -0.19 -0.26 -0.06 -0.09 -0.07 13 17 -0.08 -0.03 0.13 0.02 -0.26 -0.14 -0.07 0.12 -0.08 14 1 -0.22 -0.05 -0.11 -0.05 0.02 0.20 0.22 -0.15 0.03 15 7 0.18 0.01 0.01 0.05 0.24 0.08 0.18 -0.28 -0.16 16 8 0.42 -0.04 0.11 0.16 0.13 -0.13 0.24 -0.23 -0.09 17 8 0.12 0.04 -0.04 0.05 0.45 0.16 0.14 -0.14 -0.09 7 8 9 A A A Frequencies -- 199.1739 264.7390 302.7216 Red. masses -- 11.7415 6.6842 16.8807 Frc consts -- 0.2744 0.2760 0.9114 IR Inten -- 42.2791 20.9474 0.7522 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.26 -0.09 0.04 -0.04 -0.16 0.09 0.13 -0.02 2 6 0.09 -0.13 -0.03 0.03 -0.06 -0.26 0.25 0.10 0.03 3 6 0.02 -0.17 0.06 0.02 -0.10 -0.31 0.08 -0.05 0.05 4 6 0.06 -0.24 0.08 -0.04 0.07 0.22 0.02 -0.13 0.01 5 6 0.07 -0.25 0.06 -0.05 0.12 0.36 -0.18 -0.07 0.02 6 6 0.07 -0.27 -0.02 0.00 0.02 0.09 0.01 0.06 0.01 7 1 0.15 -0.33 -0.11 0.05 -0.03 -0.01 0.19 0.01 0.07 8 7 0.03 -0.01 -0.01 -0.02 0.03 0.10 -0.38 -0.09 -0.01 9 8 0.28 0.18 -0.04 0.04 -0.03 -0.11 -0.38 -0.09 -0.01 10 8 -0.25 0.08 -0.06 -0.03 -0.04 -0.11 -0.47 -0.07 -0.04 11 1 0.03 -0.26 0.10 -0.11 0.14 0.43 0.12 -0.08 -0.09 12 1 -0.04 -0.13 0.11 0.02 -0.16 -0.49 -0.09 -0.01 -0.01 13 17 -0.01 0.25 -0.07 -0.03 -0.03 0.09 0.40 0.06 0.05 14 1 0.01 -0.04 0.07 0.07 0.11 -0.12 0.06 0.02 -0.05 15 7 -0.13 0.12 0.14 -0.00 0.06 -0.01 0.05 0.05 -0.06 16 8 -0.15 0.04 -0.01 0.03 0.05 0.02 -0.04 0.12 0.05 17 8 -0.15 0.09 0.07 0.04 -0.00 -0.02 0.08 -0.10 -0.10 10 11 12 A A A Frequencies -- 304.7595 412.1259 420.5053 Red. masses -- 8.6888 6.4176 3.8494 Frc consts -- 0.4755 0.6422 0.4010 IR Inten -- 3.9488 2.5745 54.9009 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.17 -0.05 -0.00 -0.18 0.01 -0.05 0.11 0.24 2 6 -0.10 0.18 -0.02 -0.01 -0.13 0.25 -0.02 0.02 0.14 3 6 -0.16 0.15 0.03 0.09 -0.14 0.09 0.03 -0.11 -0.18 4 6 -0.09 -0.12 -0.04 0.11 -0.05 -0.10 -0.03 0.06 0.18 5 6 0.06 -0.17 -0.01 -0.03 0.12 0.18 0.01 -0.04 -0.08 6 6 0.11 -0.06 0.07 -0.08 -0.04 -0.01 0.03 -0.08 -0.19 7 1 0.24 -0.06 0.19 -0.16 -0.06 -0.16 0.06 -0.17 -0.42 8 7 0.07 -0.07 0.01 -0.03 0.09 0.05 0.02 -0.02 -0.04 9 8 0.24 0.08 0.02 -0.11 -0.02 -0.04 0.02 0.01 0.01 10 8 -0.14 -0.00 -0.00 0.11 0.02 -0.04 -0.01 0.01 0.04 11 1 -0.20 -0.27 -0.09 0.24 -0.13 -0.46 -0.06 0.19 0.45 12 1 -0.30 0.21 0.07 0.24 -0.24 -0.04 0.08 -0.22 -0.43 13 17 -0.06 -0.16 0.05 -0.08 0.03 -0.05 0.01 0.00 -0.02 14 1 0.24 0.17 -0.15 -0.09 -0.34 -0.01 -0.11 -0.07 0.20 15 7 0.07 0.12 -0.11 0.05 0.13 -0.08 0.07 -0.00 -0.00 16 8 -0.12 0.27 0.13 -0.04 0.22 0.10 -0.07 0.06 0.01 17 8 0.13 -0.17 -0.17 0.13 -0.12 -0.15 -0.01 -0.01 -0.05 13 14 15 A A A Frequencies -- 470.0582 531.0928 546.1511 Red. masses -- 3.4650 7.5296 7.7509 Frc consts -- 0.4511 1.2513 1.3622 IR Inten -- 6.4104 21.3100 18.3011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.02 -0.07 0.06 -0.02 -0.29 -0.03 -0.07 2 6 -0.04 0.13 0.12 -0.03 0.07 -0.05 -0.01 -0.08 0.03 3 6 -0.06 0.07 -0.00 -0.19 -0.06 -0.01 -0.05 -0.12 0.01 4 6 -0.04 -0.04 -0.12 -0.15 -0.25 0.09 -0.11 0.06 -0.01 5 6 -0.05 0.10 0.23 -0.07 -0.16 0.06 -0.16 0.03 -0.10 6 6 0.02 -0.04 -0.18 -0.05 -0.20 0.06 -0.28 0.07 0.02 7 1 0.10 -0.20 -0.56 0.13 -0.26 0.06 -0.42 0.18 0.19 8 7 0.01 -0.00 0.11 0.02 0.20 -0.09 0.08 -0.11 0.04 9 8 0.10 -0.01 -0.02 -0.16 0.10 -0.06 0.29 0.04 0.03 10 8 -0.02 -0.04 -0.03 0.35 0.14 -0.01 0.02 -0.10 0.05 11 1 -0.00 -0.26 -0.55 -0.28 -0.37 0.12 -0.02 0.21 0.09 12 1 -0.08 0.00 -0.21 -0.43 0.00 -0.06 -0.03 -0.11 0.03 13 17 0.05 -0.01 -0.01 0.13 0.01 0.02 0.15 0.06 0.00 14 1 -0.13 0.00 0.01 0.02 0.05 -0.07 -0.26 -0.30 -0.19 15 7 -0.01 -0.05 0.03 -0.03 -0.01 -0.03 -0.18 0.02 -0.20 16 8 0.01 -0.08 -0.03 0.00 0.00 0.02 0.06 0.06 0.10 17 8 -0.05 0.02 0.04 0.01 0.01 0.02 0.10 0.01 0.03 16 17 18 A A A Frequencies -- 605.8302 643.6899 692.9881 Red. masses -- 7.8684 5.5359 5.8934 Frc consts -- 1.7015 1.3514 1.6675 IR Inten -- 14.9528 49.8468 151.8847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.11 -0.06 -0.21 0.02 0.03 0.11 -0.27 -0.15 2 6 -0.01 0.15 0.04 -0.00 -0.01 -0.14 -0.11 0.20 0.30 3 6 0.26 0.26 -0.10 0.07 0.14 0.01 -0.05 0.11 -0.19 4 6 0.34 -0.08 0.11 0.11 -0.02 -0.01 -0.08 0.13 0.01 5 6 0.11 -0.10 0.05 -0.04 -0.02 0.01 0.09 -0.03 -0.08 6 6 -0.09 -0.24 0.05 -0.24 -0.13 0.04 -0.05 -0.07 0.11 7 1 0.02 -0.31 -0.02 -0.31 -0.04 0.24 -0.27 0.11 0.39 8 7 -0.01 -0.01 -0.02 -0.00 -0.00 0.06 0.02 0.00 -0.00 9 8 -0.07 -0.05 0.02 0.06 -0.00 -0.01 -0.03 -0.03 0.01 10 8 -0.05 0.01 0.00 0.02 -0.05 -0.00 -0.02 0.02 -0.02 11 1 0.24 -0.20 0.11 0.09 -0.02 0.03 -0.25 0.09 0.20 12 1 0.21 0.24 -0.22 0.03 0.20 0.11 0.00 0.01 -0.44 13 17 -0.06 0.01 -0.02 0.03 0.02 0.00 0.06 -0.00 -0.01 14 1 0.05 -0.04 -0.24 -0.45 0.37 0.27 -0.05 -0.18 -0.03 15 7 -0.23 -0.03 -0.19 0.27 0.05 0.23 -0.03 0.10 0.11 16 8 0.07 -0.03 0.07 -0.05 0.03 -0.13 0.06 -0.03 -0.09 17 8 0.06 0.02 0.09 -0.06 -0.09 -0.12 -0.02 -0.12 0.00 19 20 21 A A A Frequencies -- 723.0932 750.4749 766.7739 Red. masses -- 6.2125 7.5496 7.8959 Frc consts -- 1.9138 2.5052 2.7352 IR Inten -- 25.5687 100.4427 138.2569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 0.04 0.17 -0.14 0.03 -0.00 0.34 2 6 -0.01 0.02 0.08 0.15 0.14 0.14 0.01 -0.09 -0.19 3 6 0.01 -0.03 -0.02 0.09 -0.14 0.02 -0.06 0.05 0.04 4 6 0.02 -0.04 -0.04 0.10 -0.18 0.12 -0.06 0.07 -0.10 5 6 0.04 -0.09 -0.18 -0.21 -0.07 -0.06 0.09 -0.00 -0.04 6 6 0.05 -0.02 -0.08 0.02 0.22 -0.06 0.01 -0.09 -0.04 7 1 0.01 0.21 0.52 0.34 0.19 0.19 -0.05 -0.19 -0.39 8 7 -0.05 0.20 0.46 -0.13 -0.01 0.03 0.02 0.08 0.18 9 8 0.01 -0.07 -0.13 0.07 0.14 -0.06 -0.02 -0.07 -0.03 10 8 0.01 -0.05 -0.14 0.11 -0.12 0.05 -0.03 0.02 -0.07 11 1 -0.05 0.16 0.42 0.30 0.03 0.15 -0.15 0.03 -0.02 12 1 -0.04 0.08 0.24 -0.11 -0.13 -0.13 -0.01 0.12 0.26 13 17 -0.01 -0.00 -0.01 -0.10 -0.03 -0.01 0.02 0.01 0.01 14 1 -0.04 -0.09 -0.07 -0.30 0.22 0.05 0.07 0.14 0.37 15 7 0.05 -0.09 -0.05 -0.12 0.14 0.11 -0.29 0.24 -0.00 16 8 -0.06 -0.01 0.07 0.13 -0.03 -0.15 0.20 0.05 -0.15 17 8 -0.00 0.10 0.01 -0.03 -0.18 0.04 0.03 -0.26 0.05 22 23 24 A A A Frequencies -- 850.9787 889.8236 956.6313 Red. masses -- 9.1197 1.3837 1.5602 Frc consts -- 3.8911 0.6455 0.8412 IR Inten -- 53.7648 21.5881 10.5923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.18 -0.17 0.00 0.00 0.01 -0.00 -0.01 0.05 2 6 0.06 0.01 0.07 -0.01 0.02 0.05 -0.00 -0.01 -0.02 3 6 -0.04 -0.21 0.06 0.02 -0.04 -0.11 -0.01 0.03 0.03 4 6 0.00 -0.12 0.05 0.01 -0.03 -0.08 -0.00 -0.01 -0.02 5 6 0.05 0.03 0.02 -0.01 0.03 0.08 0.02 0.03 0.09 6 6 0.00 0.10 -0.05 0.00 -0.01 -0.01 0.06 -0.05 -0.15 7 1 0.04 0.20 0.26 0.00 -0.01 -0.02 -0.06 0.34 0.84 8 7 0.38 0.05 -0.02 -0.00 -0.02 -0.04 -0.01 -0.02 -0.05 9 8 -0.04 -0.33 0.15 -0.00 0.01 0.01 -0.01 0.02 0.00 10 8 -0.16 0.30 -0.14 0.00 -0.00 0.01 0.00 -0.01 0.01 11 1 0.02 -0.08 0.09 -0.07 0.17 0.41 -0.06 -0.01 0.08 12 1 -0.17 -0.19 0.03 -0.12 0.33 0.80 0.03 -0.05 -0.16 13 17 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 14 1 -0.42 0.15 -0.06 -0.01 -0.02 0.01 -0.25 0.00 0.17 15 7 0.00 0.04 0.06 -0.00 0.00 -0.00 -0.03 0.00 -0.03 16 8 0.04 0.01 -0.07 0.00 0.00 -0.00 0.01 0.00 0.00 17 8 -0.03 -0.06 0.02 -0.00 -0.00 0.00 0.01 -0.00 0.00 25 26 27 A A A Frequencies -- 988.4174 1040.6311 1058.7695 Red. masses -- 3.3638 1.4321 3.4781 Frc consts -- 1.9362 0.9137 2.2972 IR Inten -- 26.9767 3.8551 79.4454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.18 -0.13 0.01 0.02 -0.01 0.14 0.07 0.02 2 6 -0.08 -0.10 0.06 0.03 0.01 -0.00 0.23 0.13 0.00 3 6 0.02 -0.12 0.04 -0.02 0.02 0.10 -0.00 -0.09 0.01 4 6 -0.07 0.18 -0.07 0.02 -0.05 -0.15 -0.06 0.14 -0.03 5 6 0.12 -0.02 0.03 -0.01 0.02 0.03 -0.11 -0.01 0.01 6 6 0.09 -0.14 0.06 -0.02 -0.01 0.03 -0.16 -0.21 -0.02 7 1 0.47 -0.23 0.24 -0.01 -0.08 -0.16 -0.27 -0.07 0.32 8 7 -0.05 -0.01 -0.01 0.00 -0.00 -0.01 0.04 0.01 -0.00 9 8 -0.02 0.05 -0.02 0.00 -0.00 0.00 0.01 -0.02 0.01 10 8 0.01 -0.04 0.02 -0.00 0.00 0.00 0.00 0.02 -0.01 11 1 -0.03 0.18 -0.14 -0.09 0.37 0.73 0.31 0.34 -0.32 12 1 0.46 -0.24 0.15 0.06 -0.20 -0.44 -0.14 -0.01 0.09 13 17 0.02 0.01 -0.00 -0.01 -0.00 -0.00 -0.05 -0.02 -0.00 14 1 0.15 0.16 -0.28 0.11 -0.03 -0.07 0.47 0.16 -0.11 15 7 0.01 0.02 0.04 0.01 -0.00 0.01 -0.01 -0.01 -0.01 16 8 0.02 0.02 -0.04 -0.00 -0.00 -0.00 -0.01 -0.03 0.02 17 8 -0.04 -0.04 0.04 -0.00 0.00 0.00 0.01 0.02 -0.01 28 29 30 A A A Frequencies -- 1088.8262 1114.1093 1134.8263 Red. masses -- 1.3389 2.4548 1.8965 Frc consts -- 0.9352 1.7953 1.4390 IR Inten -- 78.0865 11.3462 48.9368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 -0.02 0.03 -0.04 0.10 0.02 -0.01 2 6 -0.05 -0.01 -0.02 0.06 0.06 0.01 -0.22 -0.04 0.02 3 6 -0.02 -0.01 -0.00 -0.08 -0.12 0.03 -0.02 -0.02 0.01 4 6 0.04 -0.05 0.03 0.03 -0.03 0.02 0.08 -0.04 0.02 5 6 0.02 0.04 -0.00 0.27 0.09 -0.01 -0.07 0.00 -0.00 6 6 -0.01 0.01 -0.06 -0.02 -0.01 0.02 -0.03 -0.00 -0.03 7 1 -0.31 0.17 0.07 -0.67 0.15 -0.21 -0.19 0.08 0.01 8 7 -0.01 -0.00 -0.00 -0.06 -0.01 -0.00 0.01 0.00 -0.00 9 8 0.00 0.00 -0.00 -0.02 0.05 -0.02 0.01 -0.02 0.01 10 8 -0.00 -0.01 0.00 -0.01 -0.06 0.02 0.00 0.01 -0.01 11 1 0.05 -0.07 -0.01 -0.05 -0.11 0.03 0.30 0.18 0.01 12 1 -0.10 0.02 -0.00 -0.35 -0.06 -0.03 0.11 -0.08 0.00 13 17 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.03 0.01 0.00 14 1 0.61 -0.47 -0.48 -0.15 0.40 0.15 0.35 0.78 0.12 15 7 0.03 0.01 0.05 -0.02 -0.01 -0.02 -0.02 -0.00 -0.02 16 8 0.02 0.04 -0.03 -0.00 -0.01 0.01 0.00 -0.01 0.00 17 8 -0.05 -0.03 0.04 0.02 0.01 -0.01 0.01 0.00 -0.00 31 32 33 A A A Frequencies -- 1182.8053 1305.1829 1348.7344 Red. masses -- 1.2633 1.3178 3.8893 Frc consts -- 1.0413 1.3226 4.1685 IR Inten -- 38.3697 17.3168 212.1586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.01 0.02 0.03 -0.01 -0.03 -0.03 -0.04 2 6 -0.04 0.02 -0.02 -0.04 0.08 -0.06 0.10 -0.13 0.08 3 6 -0.08 -0.02 -0.00 0.00 -0.01 0.01 0.07 0.09 -0.03 4 6 0.07 0.03 -0.00 -0.04 -0.03 0.00 -0.07 0.04 -0.03 5 6 0.02 0.00 0.00 -0.01 -0.08 0.03 -0.07 -0.12 0.04 6 6 0.05 -0.01 0.02 0.06 -0.01 0.03 0.10 0.00 0.02 7 1 0.27 -0.09 0.04 -0.49 0.13 -0.16 -0.47 0.15 -0.18 8 7 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.06 0.01 0.00 9 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.03 -0.02 10 8 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.02 0.01 11 1 0.58 0.46 -0.11 0.31 0.28 -0.07 0.04 0.15 -0.05 12 1 -0.51 0.09 -0.10 0.52 -0.14 0.15 -0.44 0.24 -0.18 13 17 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 14 1 -0.15 -0.19 0.02 -0.33 -0.31 0.05 -0.02 0.43 0.11 15 7 0.00 0.00 0.00 0.00 -0.01 -0.00 0.06 -0.15 -0.10 16 8 0.00 0.01 -0.00 0.00 0.01 -0.00 0.06 0.20 -0.06 17 8 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.12 -0.06 0.15 34 35 36 A A A Frequencies -- 1373.2580 1384.6239 1409.3392 Red. masses -- 3.4681 13.9231 3.6283 Frc consts -- 3.8534 15.7271 4.2460 IR Inten -- 112.5817 157.9176 46.9132 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.10 -0.03 -0.05 -0.00 0.02 -0.13 -0.22 0.06 2 6 -0.08 -0.01 -0.03 -0.02 0.00 -0.00 0.02 0.26 -0.09 3 6 -0.08 -0.03 0.01 -0.01 0.00 -0.00 0.02 -0.09 0.04 4 6 0.11 0.01 0.02 0.03 0.01 -0.00 -0.03 -0.07 0.03 5 6 0.01 0.12 -0.05 -0.09 -0.07 0.02 -0.01 0.14 -0.06 6 6 -0.17 -0.06 0.03 0.03 0.04 -0.02 0.03 -0.01 -0.00 7 1 0.28 -0.23 0.09 -0.07 0.09 -0.02 0.44 -0.12 0.12 8 7 0.06 0.02 -0.00 0.65 0.11 0.04 0.03 0.01 0.00 9 8 -0.01 0.02 -0.01 -0.33 0.30 -0.17 -0.00 0.01 -0.00 10 8 -0.03 -0.06 0.02 -0.20 -0.38 0.13 -0.02 -0.03 0.01 11 1 -0.17 -0.26 0.07 0.00 -0.02 0.01 0.03 -0.03 0.02 12 1 0.07 -0.08 0.05 0.11 -0.03 0.03 0.47 -0.22 0.16 13 17 0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 14 1 -0.56 -0.44 0.19 0.19 -0.01 -0.10 0.32 0.38 0.05 15 7 0.04 -0.09 -0.07 -0.05 0.10 0.08 0.05 -0.08 -0.05 16 8 0.03 0.11 -0.03 -0.03 -0.13 0.04 0.02 0.11 -0.03 17 8 -0.08 -0.03 0.11 0.08 0.03 -0.10 -0.06 -0.03 0.07 37 38 39 A A A Frequencies -- 1490.7761 1551.3952 1643.7566 Red. masses -- 3.9395 3.8592 7.7229 Frc consts -- 5.1584 5.4726 12.2944 IR Inten -- 361.8363 0.7392 29.1963 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.01 -0.04 -0.04 0.02 -0.07 0.02 -0.03 2 6 -0.18 0.06 -0.06 -0.07 0.14 -0.07 0.12 -0.11 0.07 3 6 0.34 -0.08 0.09 -0.03 -0.16 0.06 -0.24 0.08 -0.07 4 6 -0.15 -0.03 -0.01 0.25 0.25 -0.07 0.16 -0.02 0.03 5 6 -0.09 0.15 -0.08 -0.13 -0.17 0.05 -0.27 0.27 -0.15 6 6 0.11 -0.12 0.07 0.08 0.02 0.00 0.33 -0.22 0.13 7 1 -0.20 -0.05 -0.00 -0.25 0.12 -0.09 -0.45 -0.02 -0.04 8 7 0.01 0.01 -0.00 -0.01 -0.04 0.02 -0.04 0.23 -0.11 9 8 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.10 -0.11 0.06 10 8 -0.01 -0.01 0.00 0.02 0.04 -0.01 -0.04 -0.11 0.04 11 1 -0.18 -0.04 -0.01 -0.58 -0.46 0.11 -0.12 -0.29 0.11 12 1 -0.71 0.18 -0.20 -0.28 -0.13 0.02 0.29 -0.06 0.07 13 17 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.21 -0.18 0.04 -0.02 -0.05 -0.00 -0.10 0.06 0.00 15 7 -0.01 0.03 0.01 0.00 -0.01 -0.00 -0.03 0.03 0.03 16 8 -0.01 -0.03 0.01 0.00 0.01 -0.00 -0.00 -0.02 0.00 17 8 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.02 0.01 -0.03 40 41 42 A A A Frequencies -- 1701.1390 1813.7111 3111.8046 Red. masses -- 12.0836 14.2757 1.0851 Frc consts -- 20.6027 27.6685 6.1905 IR Inten -- 227.1960 225.8158 34.8254 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 -0.03 -0.03 0.01 -0.04 0.03 -0.07 2 6 -0.06 0.07 -0.04 0.03 -0.01 -0.01 -0.00 -0.00 -0.00 3 6 0.12 -0.06 0.05 -0.02 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.07 0.07 -0.04 0.01 0.01 -0.00 -0.00 0.00 -0.00 5 6 0.14 -0.27 0.13 -0.01 -0.01 0.00 0.00 -0.00 0.00 6 6 -0.16 0.16 -0.09 0.01 0.01 0.01 -0.00 -0.00 0.00 7 1 0.26 0.07 0.00 -0.05 0.03 -0.02 0.00 0.02 -0.00 8 7 -0.09 0.62 -0.27 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 9 8 0.15 -0.22 0.11 0.00 -0.00 0.00 0.00 0.00 0.00 10 8 -0.08 -0.28 0.11 -0.00 -0.01 0.00 0.00 0.00 -0.00 11 1 -0.08 0.09 -0.05 -0.01 -0.01 -0.00 0.00 -0.00 0.00 12 1 -0.20 0.02 -0.04 0.03 -0.01 0.01 -0.00 -0.00 -0.00 13 17 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.09 -0.01 -0.01 -0.02 0.13 0.05 0.43 -0.30 0.85 15 7 0.01 -0.02 -0.00 0.40 0.54 -0.48 0.00 -0.00 -0.00 16 8 0.00 0.01 -0.00 -0.11 -0.34 0.12 -0.00 -0.00 0.00 17 8 -0.01 -0.00 0.01 -0.24 -0.12 0.29 -0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 3232.2229 3237.6154 3241.5910 Red. masses -- 1.0911 1.0925 1.0955 Frc consts -- 6.7163 6.7472 6.7826 IR Inten -- 18.9410 42.2580 18.9839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.01 -0.04 0.01 -0.00 -0.00 0.00 -0.03 -0.07 0.02 4 6 -0.05 0.05 -0.03 0.01 -0.00 0.00 0.03 -0.02 0.01 5 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.03 -0.08 0.03 0.00 0.01 -0.00 7 1 0.02 0.05 -0.02 0.33 0.88 -0.30 -0.03 -0.08 0.03 8 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.58 -0.58 0.34 -0.06 0.06 -0.04 -0.29 0.29 -0.17 12 1 0.14 0.40 -0.14 0.02 0.05 -0.02 0.28 0.79 -0.28 13 17 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 15 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Molecular mass: 202.98596 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1553.352250 3796.299597 4972.840405 X 0.999970 -0.007719 0.001098 Y 0.007740 0.999764 -0.020305 Z -0.000941 0.020313 0.999793 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05576 0.02282 0.01742 Rotational constants (GHZ): 1.16184 0.47539 0.36292 Zero-point vibrational energy 277260.2 (Joules/Mol) 66.26677 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.97 69.21 109.47 121.68 211.58 (Kelvin) 250.94 286.57 380.90 435.55 438.48 592.96 605.01 676.31 764.12 785.79 871.65 926.13 997.06 1040.37 1079.77 1103.22 1224.37 1280.26 1376.38 1422.11 1497.24 1523.33 1566.58 1602.95 1632.76 1701.79 1877.87 1940.53 1975.81 1992.17 2027.72 2144.89 2232.11 2365.00 2447.56 2609.53 4477.19 4650.45 4658.21 4663.93 Zero-point correction= 0.105603 (Hartree/Particle) Thermal correction to Energy= 0.117125 Thermal correction to Enthalpy= 0.118069 Thermal correction to Gibbs Free Energy= 0.065878 Sum of electronic and zero-point Energies= -1100.981985 Sum of electronic and thermal Energies= -1100.970463 Sum of electronic and thermal Enthalpies= -1100.969519 Sum of electronic and thermal Free Energies= -1101.021710 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.497 40.511 109.846 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.828 Rotational 0.889 2.981 31.750 Vibrational 71.720 34.549 36.268 Vibration 1 0.594 1.981 5.314 Vibration 2 0.595 1.978 4.894 Vibration 3 0.599 1.965 3.989 Vibration 4 0.601 1.960 3.782 Vibration 5 0.617 1.906 2.710 Vibration 6 0.627 1.874 2.387 Vibration 7 0.637 1.841 2.141 Vibration 8 0.671 1.738 1.630 Vibration 9 0.694 1.669 1.402 Vibration 10 0.696 1.665 1.391 Vibration 11 0.776 1.444 0.919 Vibration 12 0.783 1.426 0.890 Vibration 13 0.827 1.316 0.737 Vibration 14 0.886 1.181 0.585 Vibration 15 0.901 1.148 0.552 Vibration 16 0.964 1.019 0.440 Q Log10(Q) Ln(Q) Total Bot 0.499345D-30 -30.301600 -69.772011 Total V=0 0.187191D+19 18.272286 42.073493 Vib (Bot) 0.226613D-44 -44.644715 -102.798256 Vib (Bot) 1 0.531927D+01 0.725852 1.671336 Vib (Bot) 2 0.429797D+01 0.633263 1.458142 Vib (Bot) 3 0.270823D+01 0.432685 0.996295 Vib (Bot) 4 0.243339D+01 0.386212 0.889287 Vib (Bot) 5 0.137999D+01 0.139875 0.322075 Vib (Bot) 6 0.115378D+01 0.062122 0.143042 Vib (Bot) 7 0.100143D+01 0.000619 0.001425 Vib (Bot) 8 0.731949D+00 -0.135519 -0.312045 Vib (Bot) 9 0.627257D+00 -0.202555 -0.466399 Vib (Bot) 10 0.622340D+00 -0.205972 -0.474269 Vib (Bot) 11 0.428607D+00 -0.367941 -0.847214 Vib (Bot) 12 0.417406D+00 -0.379442 -0.873697 Vib (Bot) 13 0.358819D+00 -0.445125 -1.024938 Vib (Bot) 14 0.300825D+00 -0.521686 -1.201227 Vib (Bot) 15 0.288403D+00 -0.540001 -1.243398 Vib (Bot) 16 0.244992D+00 -0.610849 -1.406531 Vib (V=0) 0.849512D+04 3.929170 9.047248 Vib (V=0) 1 0.584272D+01 0.766615 1.765196 Vib (V=0) 2 0.482695D+01 0.683673 1.574216 Vib (V=0) 3 0.325400D+01 0.512417 1.179884 Vib (V=0) 4 0.298423D+01 0.474832 1.093342 Vib (V=0) 5 0.196778D+01 0.293976 0.676904 Vib (V=0) 6 0.175746D+01 0.244885 0.563869 Vib (V=0) 7 0.161931D+01 0.209330 0.482000 Vib (V=0) 8 0.138642D+01 0.141896 0.326728 Vib (V=0) 9 0.130215D+01 0.114662 0.264020 Vib (V=0) 10 0.129832D+01 0.113380 0.261067 Vib (V=0) 11 0.115856D+01 0.063919 0.147180 Vib (V=0) 12 0.115133D+01 0.061199 0.140916 Vib (V=0) 13 0.111543D+01 0.047441 0.109238 Vib (V=0) 14 0.108352D+01 0.034837 0.080215 Vib (V=0) 15 0.107721D+01 0.032302 0.074378 Vib (V=0) 16 0.105680D+01 0.023991 0.055241 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.113672D+09 8.055653 18.548826 Rotational 0.193849D+07 6.287463 14.477419 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010030 -0.000005232 -0.000004320 2 6 0.000020670 -0.000002879 -0.000001087 3 6 -0.000022033 0.000005412 0.000000585 4 6 0.000010794 -0.000004553 -0.000015344 5 6 0.000001799 0.000008789 0.000012500 6 6 -0.000011083 0.000006096 0.000001701 7 1 0.000003386 -0.000002694 -0.000000701 8 7 0.000003056 -0.000000379 0.000000856 9 8 -0.000005819 -0.000001201 -0.000004187 10 8 0.000003559 -0.000000592 -0.000000406 11 1 -0.000001201 -0.000001911 0.000002114 12 1 0.000001208 0.000000011 -0.000000800 13 17 -0.000003575 0.000003656 0.000000886 14 1 0.000002225 0.000002973 0.000001901 15 7 0.000006966 -0.000004000 0.000002467 16 8 0.000001204 -0.000002138 0.000001633 17 8 -0.000001128 -0.000001356 0.000002200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022033 RMS 0.000006431 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013424 RMS 0.000003288 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00151 0.00235 0.00356 0.01171 0.01446 Eigenvalues --- 0.01542 0.01872 0.01952 0.02261 0.02830 Eigenvalues --- 0.03067 0.04356 0.05999 0.06726 0.07658 Eigenvalues --- 0.10736 0.10984 0.11322 0.12289 0.14359 Eigenvalues --- 0.16250 0.16586 0.17585 0.20157 0.21658 Eigenvalues --- 0.22167 0.23488 0.27328 0.29257 0.31167 Eigenvalues --- 0.31831 0.33452 0.34573 0.36471 0.36935 Eigenvalues --- 0.37099 0.38542 0.39271 0.43706 0.46362 Eigenvalues --- 0.53818 0.64981 0.70224 0.80368 0.89301 Angle between quadratic step and forces= 68.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012063 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78737 -0.00000 0.00000 0.00002 0.00002 2.78739 R2 2.77056 -0.00000 0.00000 0.00001 0.00001 2.77057 R3 2.06900 -0.00000 0.00000 -0.00001 -0.00001 2.06899 R4 3.32743 -0.00001 0.00000 -0.00025 -0.00025 3.32717 R5 2.62038 -0.00001 0.00000 -0.00004 -0.00004 2.62034 R6 3.19856 0.00000 0.00000 0.00002 0.00002 3.19858 R7 2.64208 0.00001 0.00000 0.00003 0.00003 2.64211 R8 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R9 2.67489 -0.00001 0.00000 -0.00003 -0.00003 2.67486 R10 2.05337 0.00000 0.00000 -0.00000 -0.00000 2.05337 R11 2.56982 0.00000 0.00000 0.00001 0.00001 2.56983 R12 2.81534 0.00000 0.00000 0.00002 0.00002 2.81536 R13 2.05237 0.00000 0.00000 0.00000 0.00000 2.05237 R14 2.31118 -0.00001 0.00000 -0.00001 -0.00001 2.31117 R15 2.30758 0.00000 0.00000 -0.00000 -0.00000 2.30758 R16 2.26286 -0.00000 0.00000 0.00001 0.00001 2.26288 R17 2.25926 0.00000 0.00000 0.00001 0.00001 2.25927 A1 2.04362 -0.00000 0.00000 -0.00003 -0.00003 2.04359 A2 1.97009 0.00000 0.00000 -0.00001 -0.00001 1.97008 A3 1.93683 -0.00000 0.00000 -0.00000 -0.00000 1.93683 A4 1.98074 0.00000 0.00000 0.00001 0.00001 1.98075 A5 1.81500 -0.00000 0.00000 -0.00002 -0.00002 1.81499 A6 1.67320 0.00000 0.00000 0.00008 0.00008 1.67328 A7 2.11089 0.00000 0.00000 0.00003 0.00003 2.11092 A8 2.05989 -0.00000 0.00000 -0.00002 -0.00002 2.05987 A9 2.11235 -0.00000 0.00000 -0.00001 -0.00001 2.11234 A10 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A11 2.10129 0.00000 0.00000 0.00002 0.00002 2.10131 A12 2.09972 -0.00000 0.00000 -0.00002 -0.00002 2.09970 A13 2.11547 -0.00000 0.00000 -0.00001 -0.00001 2.11545 A14 2.10560 -0.00000 0.00000 -0.00002 -0.00002 2.10558 A15 2.06212 0.00000 0.00000 0.00003 0.00003 2.06215 A16 2.12776 -0.00000 0.00000 0.00001 0.00001 2.12777 A17 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 A18 2.08452 0.00000 0.00000 -0.00001 -0.00001 2.08451 A19 2.08481 -0.00000 0.00000 0.00001 0.00001 2.08482 A20 2.08736 0.00000 0.00000 0.00003 0.00003 2.08739 A21 2.11048 -0.00000 0.00000 -0.00004 -0.00004 2.11044 A22 2.02485 -0.00000 0.00000 -0.00001 -0.00001 2.02483 A23 2.03010 0.00001 0.00000 0.00002 0.00002 2.03012 A24 2.22823 -0.00000 0.00000 -0.00000 -0.00000 2.22823 A25 1.94192 -0.00000 0.00000 0.00002 0.00002 1.94194 A26 2.01890 -0.00000 0.00000 0.00002 0.00002 2.01892 A27 2.32219 0.00000 0.00000 -0.00004 -0.00004 2.32216 D1 0.06590 -0.00000 0.00000 -0.00008 -0.00008 0.06583 D2 -3.08676 -0.00000 0.00000 -0.00009 -0.00009 -3.08685 D3 2.41455 0.00000 0.00000 -0.00011 -0.00011 2.41443 D4 -0.73811 -0.00000 0.00000 -0.00013 -0.00013 -0.73825 D5 -2.01346 0.00000 0.00000 -0.00003 -0.00003 -2.01348 D6 1.11707 0.00000 0.00000 -0.00004 -0.00004 1.11702 D7 -0.04548 0.00000 0.00000 0.00003 0.00003 -0.04545 D8 3.13124 0.00000 0.00000 0.00001 0.00001 3.13125 D9 -2.38947 -0.00000 0.00000 0.00008 0.00008 -2.38939 D10 0.78725 -0.00000 0.00000 0.00006 0.00006 0.78731 D11 2.09787 -0.00000 0.00000 -0.00001 -0.00001 2.09787 D12 -1.00859 -0.00000 0.00000 -0.00003 -0.00003 -1.00862 D13 -3.10794 -0.00000 0.00000 -0.00013 -0.00013 -3.10808 D14 0.01643 -0.00000 0.00000 -0.00015 -0.00015 0.01628 D15 0.96327 0.00000 0.00000 -0.00008 -0.00008 0.96319 D16 -2.19554 0.00000 0.00000 -0.00010 -0.00010 -2.19564 D17 -1.06148 -0.00000 0.00000 -0.00011 -0.00011 -1.06158 D18 2.06290 -0.00000 0.00000 -0.00013 -0.00013 2.06277 D19 -0.03988 0.00000 0.00000 0.00001 0.00001 -0.03987 D20 3.11924 0.00000 0.00000 0.00004 0.00004 3.11928 D21 3.11312 0.00000 0.00000 0.00003 0.00003 3.11315 D22 -0.01095 0.00000 0.00000 0.00006 0.00006 -0.01090 D23 -0.00760 0.00000 0.00000 0.00009 0.00009 -0.00750 D24 3.13182 0.00000 0.00000 0.00010 0.00010 3.13192 D25 3.11649 0.00000 0.00000 0.00007 0.00007 3.11656 D26 -0.02728 0.00000 0.00000 0.00007 0.00007 -0.02720 D27 0.02815 -0.00000 0.00000 -0.00014 -0.00014 0.02800 D28 -3.12558 -0.00000 0.00000 -0.00001 -0.00001 -3.12559 D29 -3.11132 -0.00000 0.00000 -0.00015 -0.00015 -3.11147 D30 0.01813 -0.00000 0.00000 -0.00002 -0.00002 0.01811 D31 0.00051 0.00000 0.00000 0.00007 0.00007 0.00058 D32 3.10650 0.00000 0.00000 0.00010 0.00010 3.10659 D33 -3.12886 -0.00000 0.00000 -0.00006 -0.00006 -3.12891 D34 -0.02287 -0.00000 0.00000 -0.00003 -0.00003 -0.02291 D35 0.00962 0.00000 0.00000 0.00022 0.00022 0.00984 D36 -3.13349 -0.00000 0.00000 0.00020 0.00020 -3.13329 D37 3.13938 0.00000 0.00000 0.00035 0.00035 3.13973 D38 -0.00373 0.00000 0.00000 0.00033 0.00033 -0.00340 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000607 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-4.326313D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.475 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4661 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,15) 1.7608 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R6 R(2,13) 1.6926 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3981 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0848 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4155 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3599 -DE/DX = 0.0 ! ! R12 R(5,8) 1.4898 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0861 -DE/DX = 0.0 ! ! R14 R(8,9) 1.223 -DE/DX = 0.0 ! ! R15 R(8,10) 1.2211 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1975 -DE/DX = 0.0 ! ! R17 R(15,17) 1.1955 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.0908 -DE/DX = 0.0 ! ! A2 A(2,1,14) 112.878 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.9724 -DE/DX = 0.0 ! ! A4 A(6,1,14) 113.4883 -DE/DX = 0.0 ! ! A5 A(6,1,15) 103.992 -DE/DX = 0.0 ! ! A6 A(14,1,15) 95.8672 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9452 -DE/DX = 0.0 ! ! A8 A(1,2,13) 118.0231 -DE/DX = 0.0 ! ! A9 A(3,2,13) 121.0285 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.2924 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.3951 -DE/DX = 0.0 ! ! A12 A(4,3,12) 120.3048 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.2072 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.6418 -DE/DX = 0.0 ! ! A15 A(5,4,11) 118.1509 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.9119 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.6504 -DE/DX = 0.0 ! ! A18 A(6,5,8) 119.4341 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.4505 -DE/DX = 0.0 ! ! A20 A(1,6,7) 119.5967 -DE/DX = 0.0 ! ! A21 A(5,6,7) 120.9215 -DE/DX = 0.0 ! ! A22 A(5,8,9) 116.0151 -DE/DX = 0.0 ! ! A23 A(5,8,10) 116.3164 -DE/DX = 0.0 ! ! A24 A(9,8,10) 127.6684 -DE/DX = 0.0 ! ! A25 A(1,15,16) 111.2639 -DE/DX = 0.0 ! ! A26 A(1,15,17) 115.6744 -DE/DX = 0.0 ! ! A27 A(16,15,17) 133.0519 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 3.776 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -176.8582 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 138.3433 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -42.2908 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -115.3626 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 64.0032 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.6058 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 179.4068 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -136.9066 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 45.1061 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 120.1992 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -57.7882 -DE/DX = 0.0 ! ! D13 D(2,1,15,16) -178.072 -DE/DX = 0.0 ! ! D14 D(2,1,15,17) 0.9414 -DE/DX = 0.0 ! ! D15 D(6,1,15,16) 55.1913 -DE/DX = 0.0 ! ! D16 D(6,1,15,17) -125.7953 -DE/DX = 0.0 ! ! D17 D(14,1,15,16) -60.8181 -DE/DX = 0.0 ! ! D18 D(14,1,15,17) 118.1953 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -2.2848 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 178.7191 -DE/DX = 0.0 ! ! D21 D(13,2,3,4) 178.3685 -DE/DX = 0.0 ! ! D22 D(13,2,3,12) -0.6276 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.4353 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 179.4401 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 178.5617 -DE/DX = 0.0 ! ! D26 D(12,3,4,11) -1.5629 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 1.6126 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -179.0826 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -178.2658 -DE/DX = 0.0 ! ! D30 D(11,4,5,8) 1.039 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.0291 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 177.9891 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -179.2704 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) -1.3104 -DE/DX = 0.0 ! ! D35 D(4,5,8,9) 0.5511 -DE/DX = 0.0 ! ! D36 D(4,5,8,10) -179.5359 -DE/DX = 0.0 ! ! D37 D(6,5,8,9) 179.8735 -DE/DX = 0.0 ! ! D38 D(6,5,8,10) -0.2135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.188044D+01 0.477960D+01 0.159430D+02 x -0.116594D+01 -0.296351D+01 -0.988522D+01 y -0.451671D+00 -0.114803D+01 -0.382943D+01 z 0.140451D+01 0.356990D+01 0.119079D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.111132D+03 0.164681D+02 0.183233D+02 aniso 0.876437D+02 0.129875D+02 0.144505D+02 xx 0.142379D+03 0.210984D+02 0.234751D+02 yx -0.290930D+02 -0.431113D+01 -0.479678D+01 yy 0.656566D+02 0.972931D+01 0.108253D+02 zx -0.841946D+01 -0.124764D+01 -0.138818D+01 zy -0.444411D+01 -0.658550D+00 -0.732735D+00 zz 0.125362D+03 0.185767D+02 0.206694D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.33387893 -0.25571797 0.20068735 6 2.08485271 0.58495439 2.19989205 6 4.67762627 0.55092422 1.82203005 6 5.63986798 -0.37916342 -0.45604408 6 4.01730349 -1.30075407 -2.37255147 6 1.46026023 -1.27014836 -2.11840930 1 0.24192314 -1.92856057 -3.63312810 7 5.16022906 -2.30323201 -4.74213018 8 7.46881743 -2.27108400 -4.84661798 8 3.68641014 -3.06185646 -6.34752236 1 7.66352477 -0.40915486 -0.80278066 1 5.94842716 1.20976774 3.28955413 17 0.83371976 1.62064804 4.95539705 1 -1.22761147 -1.40142831 0.92859172 7 -1.56027443 2.26554009 -0.86101546 8 -3.03404896 1.57868262 -2.43478700 8 -1.16914176 4.26359267 0.11828851 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.188044D+01 0.477960D+01 0.159430D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.188044D+01 0.477960D+01 0.159430D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.111132D+03 0.164681D+02 0.183233D+02 aniso 0.876437D+02 0.129875D+02 0.144505D+02 xx 0.131475D+03 0.194826D+02 0.216773D+02 yx -0.220678D+02 -0.327011D+01 -0.363848D+01 yy 0.727360D+02 0.107784D+02 0.119925D+02 zx -0.626236D+01 -0.927987D+00 -0.103252D+01 zy 0.304506D+02 0.451231D+01 0.502063D+01 zz 0.129187D+03 0.191435D+02 0.213000D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C6H4Cl1N2O4(1+)\BESSELMAN\14 -Jul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq\\C6H4O4N2Cl(+1) ortho-nitration of para-chloronitrobenzene \\1,1\C,0.0834882379,-0.1714220502,0.1563656408\C,0.1122716483,-0.0743 5241,1.6279019182\C,1.3078784555,-0.160707445,2.3249374224\C,2.4944291 889,-0.3904888048,1.6220410859\C,2.495159909,-0.5452686924,0.215037379 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BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 30 minutes 28.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 33.1 seconds. File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 14 07:54:45 2021.